4-페닐-1-(p-톨릴설포닐)피페리딘-4-카르보니트릴

4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile

HCID 90520

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 24476-55-9
표준 SMILES: Cc1ccc(S(=O)(=O)N2CCC(C#N)(c3ccccc3)CC2)cc1
InChIKey: RQTVIKMRXYJTDX-UHFFFAOYSA-N
분자식: C19H20N2O2S
평균 분자량: 340.4 g/mol
단동위원소 질량: 340.12454906

이름 및 식별자

우선 이름: 4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile
IUPAC: 1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonitrile
현지명: 4-페닐-1-(p-톨릴설포닐)피페리딘-4-카르보니트릴
영어명: 4-phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile
분자식: C19H20N2O2S
분자량: 340.44

이름 및 동의어

24476-55-94-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carbonitrile1-[(4-methylphenyl)sulfonyl]-4-phenylpiperidine-4-carbonitrileC19H20N2O2S1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonitrile1-(4-methylbenzenesulfonyl)-4-phenylpiperidine-4-carbonitrileMFCD003886774-Piperidinecarbonitrile, 1-[(4-methylphenyl)sulfonyl]-4-phenyl-EINECS 246-283-64-Phenyl-1-(toluene-4-sulfonyl)-piperidine-4-carbonitrileDiphenoxylate impurity 1Oprea1_364970

이름 더 보기

4-페닐-1-(p-톨릴설포닐)피페리딘-4-카르보니트릴4-Phenyl-1-(p-tolylsulphonyl)4-Phenyl-1-tosylpiperidine-4-carbonitrile4-phenyl-1-(p-tolylsulphonyl)piperidine-4-4-Phenyl-1-(4-tolylsulfonyl)-4-piperidinecarbonitrile1-(4-methylphenyl)sulfonyl-4-phenyl-isonipecotonitrile

SCHEMBL13100914-Phenyl-1-(p-tolylsulfonyl)-piperidine-4-carbonitrileDTXSID80179243ALBB-025300STK736410AKOS003388374DS-1176DA-30095

데이터베이스 식별자

CAS: 24476-55-9
PubChem CID: 90520
DTXSID: DTXSID80179243
EC Number: 246-283-6
Nikkaji: J287.265J

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 69.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 24
형식 전하: 0
복잡도: 564

물리화학적 성질

녹는점: 200 · 200-201 °C
끓는 점: 533.8 · 533.8±60.0 °C(Predicted)
밀도: 1.28 · 1.28±0.1 g/cm3(Predicted)
산도 계수 (pKa): -6.7 · -6.70±0.40(Predicted)
InChI: InChI=1S/C19H20N2O2S/c1-16-7-9-18(10-8-16)24(22,23)21-13-11-19(15-20,12-14-21)17-5-3-2-4-6-17/h2-10H,11-14H2,1H3
InChIKey: RQTVIKMRXYJTDX-UHFFFAOYSA-N
SMILES: N1(S(C2=CC=C(C)C=C2)(=O)=O)CCC(C2=CC=CC=C2)(C#N)CC1