4-[3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol

• ChemBase编号: 496383
• 分子式: C23H36N2O2
• 平均质量: 372.54414
• 单一同位素质量: 372.2776784
• SMILES: C(=O)(N1CCN(C2CCCCC2)CCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C23H36N2O2/c1-23(2,27)13-12-19-8-6-9-20(18-19)22(26)25-15-7-14-24(16-17-25)21-10-4-3-5-11-21/h6,8-9,18,21,27H,3-5,7,10-17H2,1-2H3
• InChIKey: GQBQKQJPRNRJCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• IUPAC传统名: 4-[3-(4-cyclohexyl-1,4-diazepane-1-carbonyl)phenyl]-2-methylbutan-2-ol
• 别名: 4-{3-[(4-cyclohexyl-1,4-diazepan-1-yl)carbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39255944
• LogD (pH = 7.4): 1.9364985
• Log P: 3.64062
• 摩尔折射率: 112.0884 cm^3
• 极化性: 43.240864 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.14
• LOG S: -4.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5