(1s,4s)-4-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 758300
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(CNC(=O)[C@@H]2CC[C@@H](CC2)O)cccn1)Oc1c(C)cccc1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H24N2O3/c1-14-5-2-3-7-18(14)25-20-16(6-4-12-21-20)13-22-19(24)15-8-10-17(23)11-9-15/h2-7,12,15,17,23H,8-11,13H2,1H3,(H,22,24)/t15-,17+
• InChIKey: MEOPLKTVRKCYPG-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: (1s,4s)-4-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclohexane-1-carboxamide
• 别名: cis-4-hydroxy-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.135817
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0350728
• LogD (pH = 7.4): 3.0351374
• Log P: 3.0351381
• 摩尔折射率: 96.2855 cm^3
• 极化性: 37.35287 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: 1.72
• LOG S: -3.15
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 5