3-(3-hydroxy-3-methylbutyl)-N-{[(1r,4r)-4-(hydroxymethyl)cyclohexyl]methyl}benzamide

• ChemBase编号: 718552
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(=O)(NC[C@H]1CC[C@@H](CC1)CO)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OC[C@@H]1CC[C@H](CC1)CNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C20H31NO3/c1-20(2,24)11-10-15-4-3-5-18(12-15)19(23)21-13-16-6-8-17(14-22)9-7-16/h3-5,12,16-17,22,24H,6-11,13-14H2,1-2H3,(H,21,23)/t16-,17-
• InChIKey: XLTGRCJMIBLEKJ-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-{[(1r,4r)-4-(hydroxymethyl)cyclohexyl]methyl}benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-{[(1r,4r)-4-(hydroxymethyl)cyclohexyl]methyl}benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-{[trans-4-(hydroxymethyl)cyclohexyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.886546
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7531712
• LogD (pH = 7.4): 2.7531714
• Log P: 2.7531714
• 摩尔折射率: 97.4073 cm^3
• 极化性: 37.53052 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.29
• LOG S: -3.59
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7