1-cyclohexyl-6-hydroxy-4-(1-methylpiperidin-4-yl)-1,4-diazepan-2-one

• ChemBase编号: 494952
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C(=O)CN(C2CCN(CC2)C)CC(C1)O)C1CCCCC1
• Canonical SMILES: OC1CN(CC(=O)N(C1)C1CCCCC1)C1CCN(CC1)C
• InChI: InChI=1S/C17H31N3O2/c1-18-9-7-14(8-10-18)19-11-16(21)12-20(17(22)13-19)15-5-3-2-4-6-15/h14-16,21H,2-13H2,1H3
• InChIKey: WQHQWJCSHAFHGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-6-hydroxy-4-(1-methylpiperidin-4-yl)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-6-hydroxy-4-(1-methylpiperidin-4-yl)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-6-hydroxy-4-(1-methyl-4-piperidinyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.4953575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5906692
• LogD (pH = 7.4): -1.4300115
• Log P: 0.33277908
• 摩尔折射率: 88.1471 cm^3
• 极化性: 34.735294 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -0.58
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 2