(1s,4s)-4-(4-phenyl-1,4-diazepane-1-carbonyl)cyclohexan-1-ol

• ChemBase编号: 499770
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N1CCN(c2ccccc2)CCC1)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H26N2O2/c21-17-9-7-15(8-10-17)18(22)20-12-4-11-19(13-14-20)16-5-2-1-3-6-16/h1-3,5-6,15,17,21H,4,7-14H2/t15-,17+
• InChIKey: VNZDNORECTXRMH-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-(4-phenyl-1,4-diazepane-1-carbonyl)cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-(4-phenyl-1,4-diazepane-1-carbonyl)cyclohexan-1-ol
• 别名: cis-4-[(4-phenyl-1,4-diazepan-1-yl)carbonyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8584751
• LogD (pH = 7.4): 1.9408882
• Log P: 1.942047
• 摩尔折射率: 88.545 cm^3
• 极化性: 33.93646 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 2