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

• ChemBase编号: 360219
• 分子式: C21H25NO3
• 平均质量: 339.4281
• 单一同位素质量: 339.18344367
• SMILES: C(=O)(C(Cc1ccc(cc1)O)c1ccccc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)C(c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H25NO3/c23-18-10-6-15(7-11-18)14-20(16-4-2-1-3-5-16)21(25)22-17-8-12-19(24)13-9-17/h1-7,10-11,17,19-20,23-24H,8-9,12-14H2,(H,22,25)/t17-,19-,20?
• InChIKey: NOOHIIVANUIOJL-FWNKOSSWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504762
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2580304
• LogD (pH = 7.4): 3.2546942
• Log P: 3.258073
• 摩尔折射率: 98.0196 cm^3
• 极化性: 38.197224 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 2.19
• LOG S: -2.96
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5