1-[6-(1-hydroxyethyl)pyridin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 573736
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(N2CCC(c3ncc(cc3)C)(CC2)O)cccc1C(O)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C18H23N3O2/c1-13-6-7-16(19-12-13)18(23)8-10-21(11-9-18)17-5-3-4-15(20-17)14(2)22/h3-7,12,14,22-23H,8-11H2,1-2H3
• InChIKey: XLEAXQJWVHWJCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(1-hydroxyethyl)pyridin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[6-(1-hydroxyethyl)pyridin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[6-(1-hydroxyethyl)pyridin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.328191
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2944577
• LogD (pH = 7.4): 1.9718052
• Log P: 1.9888618
• 摩尔折射率: 90.1696 cm^3
• 极化性: 34.420036 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.81
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3