4-(2-케토-1-벤지미다졸린일)피페리딘

1,3-Dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one

HCID 88638CAS 20662-53-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=c1[nH]c2ccccc2n1C1CCNCC1
InChIKey: BYNBAMHAURJNTR-UHFFFAOYSA-N
분자식: C12H15N3O
평균 분자량: 217.27 g/mol
단동위원소 질량: 217.1215121

개요

structure

이름 및 식별자

우선 이름: 1,3-Dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one
IUPAC: 3-piperidin-4-yl-1H-benzimidazol-2-one
현지명: 4-(2-케토-1-벤지미다졸린일)피페리딘
영어명: 4-(2-Keto-1-benzimidazolinyl)piperidine
분자식: C12H15N3O
분자량: 217.27

이름 및 동의어

20662-53-7DTXSID00576794RP0AED2PC1-(4-Piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one1,3-dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-oneDTXCID1031468RefChem:510579Benzimidazolone4-(2-Keto-1-benzimidazolinyl)piperidine1-(PIPERIDIN-4-YL)-1H-BENZO[D]IMIDAZOL-2(3H)-ONEMFCD000057143-piperidin-4-yl-1H-benzimidazol-2-one

이름 더 보기

4-(2-케토-1-벤지미다졸린일)피페리딘4-(2-케토-1-벤지미다졸린일l)피페리딘4-(2-KETO-1-벤즈이미다졸리닐)피페리딘1-(piperidin-4-yl)-1,3-dihydro-2H-benzo[d]imidazol-2-onenor-OrphineKBIPR 30507AKOS BBS-00006899Benperidol Impurity APhenoperidol impurity A4-(2-Oxo-1-benziMidazoly)piperidine1-(4-PIPERIDYL)-2-BENZIMIDAZOLINONE1-(Piperidin-4-yl)-1,3-dihydro-2H-b

1-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one4-(1-Benzimidazolinone)piperidine2H-Benzimidazol-2-one, 1,3-dihydro-1-(4-piperidinyl)-1-(piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one4-(2-oxo-1-benzimidazolinyl)piperidine4-(2-keto-1-benzimidazolinyl)-piperidine4-(2-Keto-1-benzimidozolinyl)piperidine1-(piperidin-4-yl)-1h-benzimidazol-2-ol

데이터베이스 식별자

CAS: 20662-53-7
PubChem CID: 88638
DTXSID: DTXSID0057679
ChEMBL: CHEMBL3331429
UNII: 4RP0AED2PC
EC Number: 243-950-3
Nikkaji: J280.638J

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 44.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 16
형식 전하: 0
복잡도: 275

실험 및 물리화학적 성질

Collision Cross Section146.79 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

물리화학적 성질

녹는점: 183 · 183-185 °C (lit.)
끓는 점: 357.82 °C · 357.82°C (rough estimate)
밀도: 1.1005 · 1.1005 (rough estimate)
굴절률: 1.529 · 1.5290 (estimate)
저장 조건: 2 · 2-8°C, protect from light
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 12.06 · 12.06±0.30(Predicted)
물리적 상태: 가루
색상: 황백색에서 약간 노란색을 띤다
InChI: InChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h1-4,9,13H,5-8H2,(H,14,16)
InChIKey: BYNBAMHAURJNTR-UHFFFAOYSA-N
SMILES: C1(=O)N(C2CCNCC2)C2=CC=CC=C2N1

화학적 성질

off-white to slightly yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (93.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (93.5%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29333999
risk_code: 25-36/37/38
hazard_code: T
safety_code: 26-36-45
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

약리 정보

Metabolism/Metabolites1,3- dihydro-1-(4-piperidinyl)-2H-benzimidazol-2-one (DHPBI) is a known human metabolite of pimozide.

응용 분야

용도4-(2-Keto-1-benzimidazolinyl)piperidine was used to study the structure–activity relationships with several potent and selective analogues.

공급사50 곳

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

广州佳途科技股份有限公司81960175 18933936954 · [email protected]

上海泰矶林实业有限公司02150630626 17717886015 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

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