(1r,4r)-N-benzyl-4-hydroxy-N-[(3-methylpyridin-2-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 861348
• 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)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)C(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-16-6-5-13-22-20(16)15-23(14-17-7-3-2-4-8-17)21(25)18-9-11-19(24)12-10-18/h2-8,13,18-19,24H,9-12,14-15H2,1H3/t18-,19-
• InChIKey: OEIZDTWSUBRIIJ-WGSAOQKQSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-N-benzyl-4-hydroxy-N-[(3-methylpyridin-2-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1r,4r)-N-benzyl-4-hydroxy-N-[(3-methylpyridin-2-yl)methyl]cyclohexane-1-carboxamide
• 别名: trans-N-benzyl-4-hydroxy-N-[(3-methyl-2-pyridinyl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9130144
• LogD (pH = 7.4): 2.9692445
• Log P: 2.9700146
• 摩尔折射率: 98.7183 cm^3
• 极化性: 38.46011 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.67
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5