기본 정보
- CAS
420785-70-2- 표준 SMILES
Cc1ccc2c(OCCN3CCC(Cc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1- InChIKey
PJSUYRBCBFPCQW-UHFFFAOYSA-N- 분자식
- C26H29N3O3
- 평균 분자량
- 431.5 g/mol
- 단동위원소 질량
- 431.22089179
개요
potent 5-HT1A and 5-HT1B autoreceptor antagonist and 5-HT re-uptake inhibitor
이름 및 식별자
- 우선 이름
- SB-649,915
- IUPAC
- 6-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-one
- 영어명
- 2H-1,4-Benzoxazin-3(4H)-one, 6-[[1-[2-[(2-methyl-5-quinolinyl)oxy]ethyl]-4-piperidinyl]methyl]-
- 분자식
- C26H29N3O3
- 분자량
- 431.53
이름 및 동의어
420785-70-2SB 649915SB-649915HD3UV2MFJ86-[[1-[2-(2-methylquinolin-5-yl)oxyethyl]piperidin-4-yl]methyl]-4H-1,4-benzoxazin-3-oneSB-649,9152H-1,4-Benzoxazin-3(4H)-one, 6-((1-(2-((2-methyl-5-quinolinyl)oxy)ethyl)-4-piperidinyl)methyl)-6-((1-(2-(2-methylquinolin-5-yl)oxyethyl)piperidin-4-yl)methyl)-4H-1,4-benzoxazin-3-oneRefChem:181561UNII-HD3UV2MFJ86-((1-(2-((2-Methylquinolin-5-yl)oxy)ethyl)piperidin-4-yl)methyl)-2H-1,4-benzoxazin-3(4H)-oneCHEMBL183460
이름 더 보기
SB6499152H-1,4-Benzoxazin-3(4H)-one, 6-[[1-[2-[(2-methyl-5-quinolinyl)oxy]ethyl]-4-piperidinyl]methyl]-
SB 649915BSB-649915-B6-[1-[2-((2-Methylquinolin-5-yl)oxy)ethyl]piperidin-4-ylmethyl]-4H-benzo[1,4]oxazin-3-one6-(1-(2-(2-Methylquinolin-5-yloxy)ethyl)piperidin-4-ylmethyl)-4H-benzo[1,4]oxazin-3-one6-{1-[2-(2-methylquinolin-5-yloxy)ethyl]piperidin-4-ylmethyl}-4H-benzo[1,4]oxazin-3-onePJSUYRBCBFPCQW-UHFFFAOYSA-N6-(1-(2-((2-METHYLQUINOLIN-5-YL)OXY)ETHYL)PIPERIDIN-4-YLMETHYL)-4H-BENZO(1,4)OXAZIN-3-ONEGTPL76
데이터베이스 식별자
- CAS
420785-70-2- PubChem CID
- 10296414
- DTXSID
DTXSID701028478- ChEMBL
CHEMBL183460- UNII
- HD3UV2MFJ8
물성
구조 계산 물성
- XLogP
- 4.3
- 극성 표면적
- 63.7 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 623
물리화학적 성질
- 녹는점
- 207 · 207-208 °C
- 끓는 점
- 648.3 · 648.3±55.0 °C(Predicted)
- 밀도
- 1.212 · 1.212±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.72 · 12.72±0.20(Predicted)
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