1-(3-chloropyridin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 788893
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: N1(c2ncccc2Cl)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C16H18ClN3O/c1-12-4-5-14(19-11-12)16(21)6-9-20(10-7-16)15-13(17)3-2-8-18-15/h2-5,8,11,21H,6-7,9-10H2,1H3
• InChIKey: XHIRDXGRRIVJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloropyridin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-chloropyridin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(3-chloropyridin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5263298
• LogD (pH = 7.4): 2.7073987
• Log P: 2.71002
• 摩尔折射率: 84.1868 cm^3
• 极化性: 32.013832 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.48
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2