1-(3-chloropyridin-2-yl)-4-(1-methylpiperidin-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 325630
• 分子式: C16H25ClN4O
• 平均质量: 324.8489
• 单一同位素质量: 324.17168912
• SMILES: N1(c2ncccc2Cl)CC(CN(C2CCN(CC2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1ncccc1Cl)C1CCN(CC1)C
• InChI: InChI=1S/C16H25ClN4O/c1-19-7-4-13(5-8-19)20-9-10-21(12-14(22)11-20)16-15(17)3-2-6-18-16/h2-3,6,13-14,22H,4-5,7-12H2,1H3
• InChIKey: OIZVUCQCUGCKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloropyridin-2-yl)-4-(1-methylpiperidin-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(3-chloropyridin-2-yl)-4-(1-methylpiperidin-4-yl)-1,4-diazepan-6-ol
• 别名: 1-(3-chloropyridin-2-yl)-4-(1-methylpiperidin-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.499016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9132514
• LogD (pH = 7.4): -0.49282926
• Log P: 1.3057102
• 摩尔折射率: 90.9117 cm^3
• 极化性: 34.931618 Å^3
• 极化表面积: 42.84 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: 1.85
• LOG S: -2.14
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 2