(3R,5R)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 526488
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCSc2ccc(cc2)C)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCSc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O2S/c1-15-4-6-18(7-5-15)26-11-8-22-19(24)16-12-17(14-21-13-16)20(25)23-9-2-3-10-23/h4-7,16-17,21H,2-3,8-14H2,1H3,(H,22,24)/t16-,17-/m1/s1
• InChIKey: YQXZATGKWVXJRF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-{2-[(4-methylphenyl)thio]ethyl}-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.778555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4736367
• LogD (pH = 7.4): 0.0024640923
• Log P: 1.561406
• 摩尔折射率: 106.975 cm^3
• 极化性: 41.561745 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.59
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6