3-(2-methylphenyl)-3-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide

• ChemBase编号: 850933
• 分子式: C22H27NO2
• 平均质量: 337.45528
• 单一同位素质量: 337.20417911
• SMILES: C(c1c(C)cccc1)(CC(=O)N[C@@H]1CC[C@H](CC1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC(c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C22H27NO2/c1-16-7-5-6-10-20(16)21(17-8-3-2-4-9-17)15-22(25)23-18-11-13-19(24)14-12-18/h2-10,18-19,21,24H,11-15H2,1H3,(H,23,25)/t18-,19-,21?
• InChIKey: PJAIPVDOOCMKDF-PTEGZUARSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-3-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• IUPAC传统名: 3-(2-methylphenyl)-3-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• 别名: N-(trans-4-hydroxycyclohexyl)-3-(2-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.174483
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8190925
• LogD (pH = 7.4): 3.8190928
• Log P: 3.8190928
• 摩尔折射率: 101.054 cm^3
• 极化性: 39.375603 Å^3
• 极化表面积: 49.33 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: 2
• 质子供体: 2
• Log P: 2.85
• LOG S: -5.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5