(2S)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 847883
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: N1([C@H](C(=O)N(CCSc2ccc(cc2)C)CC)CCC1)C1CCNCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1CCCN1C1CCNCC1)CCSc1ccc(cc1)C
• InChI: InChI=1S/C21H33N3OS/c1-3-23(15-16-26-19-8-6-17(2)7-9-19)21(25)20-5-4-14-24(20)18-10-12-22-13-11-18/h6-9,18,20,22H,3-5,10-16H2,1-2H3/t20-/m0/s1
• InChIKey: PAKZQXBKEDWRQX-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-ethyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-ethyl-N-{2-[(4-methylphenyl)thio]ethyl}-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.035157
• LogD (pH = 7.4): -0.20886663
• Log P: 2.6105561
• 摩尔折射率: 111.9719 cm^3
• 极化性: 43.735733 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.54
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 7