(1s,4s)-4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclohexane-1-carboxamide

• ChemBase编号: 736380
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CC1)O)C(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C20H24N2O3/c1-25-18-8-4-14(5-9-18)19(15-10-12-21-13-11-15)22-20(24)16-2-6-17(23)7-3-16/h4-5,8-13,16-17,19,23H,2-3,6-7H2,1H3,(H,22,24)/t16-,17+,19?
• InChIKey: BEJSEXPYSQUYLM-JJTKIYQPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.989836
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9472563
• LogD (pH = 7.4): 2.0519774
• Log P: 2.053541
• 摩尔折射率: 95.436 cm^3
• 极化性: 37.362774 Å^3
• 极化表面积: 71.45 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.46
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5