1-[(4-chlorophenyl)methyl]-6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide

• ChemBase编号: 729584
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)CCC(C(=O)N[C@@H]2CC[C@H](CC2)O)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c20-15-4-1-13(2-5-15)11-22-12-14(3-10-18(22)24)19(25)21-16-6-8-17(23)9-7-16/h1-2,4-5,14,16-17,23H,3,6-12H2,(H,21,25)/t14?,16-,17-
• InChIKey: JCBTVPUJRVRMLN-ZCQHSFHSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-[(1r,4r)-4-hydroxycyclohexyl]piperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(trans-4-hydroxycyclohexyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.737481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6250902
• LogD (pH = 7.4): 1.6250906
• Log P: 1.6250906
• 摩尔折射率: 96.6615 cm^3
• 极化性: 37.73954 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -3.53
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4