methyl 4-{(2R,5S)-4-[(R)-(4-diethylcarbamoylphenyl)(3-(trifluoromethylsulfonyloxy) phenyl)methyl]-2,5-dimethylpiperazin-1-ylmethyl}benzoate
기본 정보
- 표준 SMILES
CCN(CC)C(=O)c1ccc([C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)N2C[C@@H](C)N(Cc3ccc(C(=O)OC)cc3)C[C@@H]2C)cc1- InChIKey
LNUNOQGNFJALJS-ULPIOCOXSA-N- 분자식
- C34H40F3N3O6S
- 평균 분자량
- 675.8 g/mol
이름 및 식별자
- 우선 이름
- methyl 4-{(2R,5S)-4-[(R)-(4-diethylcarbamoylphenyl)(3-(trifluoromethylsulfonyloxy) phenyl)methyl]-2,5-dimethylpiperazin-1-ylmethyl}benzoate
- IUPAC
- methyl 4-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-[3-(trifluoromethylsulfonyloxy)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoate
이름 및 동의어
methyl 4-{(2R,5S)-4-[(R)-(4-diethylcarbamoylphenyl)(3-(trifluoromethylsulfonyloxy) phenyl)methyl]-2,5-dimethylpiperazin-1-ylmethyl}benzoateSCHEMBL5141901methyl 4-{(2R,5S)-4-[(R)-(4-diethylcarbamoylphenyl)(3-(trifluoromethylsulfonyloxy)phenyl)methyl]-2,5-dimethylpiperazin-1-ylmethyl}benzoate
데이터베이스 식별자
- PubChem CID
- 87785810
물성
구조 계산 물성
- XLogP
- 6.4
- 극성 표면적
- 105 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 11
- 회전 가능 결합 수
- 12
- 무거운 원자 수
- 47
- 형식 전하
- 0
- 복잡도
- 1,130
관련 반응
4건
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