(1s,4s)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-hydroxycyclohexane-1-carboxamide

• ChemBase编号: 370905
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CC1)O)C(c1cc(c(cc1)C)C)c1cnccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NC(c1ccc(c(c1)C)C)c1cccnc1
• InChI: InChI=1S/C21H26N2O2/c1-14-5-6-17(12-15(14)2)20(18-4-3-11-22-13-18)23-21(25)16-7-9-19(24)10-8-16/h3-6,11-13,16,19-20,24H,7-10H2,1-2H3,(H,23,25)/t16-,19+,20?
• InChIKey: JVKIRFYOIPWGFL-FKKTZFBASA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-hydroxycyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-hydroxycyclohexane-1-carboxamide
• 别名: cis-N-[(3,4-dimethylphenyl)(pyridin-3-yl)methyl]-4-hydroxycyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.256944
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1739378
• LogD (pH = 7.4): 3.2371695
• Log P: 3.238055
• 摩尔折射率: 99.0552 cm^3
• 极化性: 38.377872 Å^3
• 极化表面积: 62.22 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: 2.27
• LOG S: -2.31
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4