(2S)-N-{3-[(4-chlorophenyl)sulfanyl]propyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 420402
• 分子式: C19H28ClN3OS
• 平均质量: 381.96312
• 单一同位素质量: 381.16416121
• SMILES: N1([C@H](C(=O)NCCCSc2ccc(Cl)cc2)CCC1)C1CCNCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C1CCNCC1)NCCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C19H28ClN3OS/c20-15-4-6-17(7-5-15)25-14-2-10-22-19(24)18-3-1-13-23(18)16-8-11-21-12-9-16/h4-7,16,18,21H,1-3,8-14H2,(H,22,24)/t18-/m0/s1
• InChIKey: AZCJRAARIZPVAY-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{3-[(4-chlorophenyl)sulfanyl]propyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{3-[(4-chlorophenyl)sulfanyl]propyl}-1-(piperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: N-{3-[(4-chlorophenyl)thio]propyl}-1-piperidin-4-yl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.943339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5462873
• LogD (pH = 7.4): -0.56335074
• Log P: 2.3365626
• 摩尔折射率: 106.8016 cm^3
• 极化性: 41.97631 Å^3
• 极化表面积: 44.37 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: 2
• Log P: 3.11
• LOG S: -4.64
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7