1-[3-(hydroxymethyl)quinolin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 763400
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(nc2c(cc1CO)cccc2)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: OCc1cc2ccccc2nc1N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H23N3O2/c1-15-6-7-19(22-13-15)21(26)8-10-24(11-9-21)20-17(14-25)12-16-4-2-3-5-18(16)23-20/h2-7,12-13,25-26H,8-11,14H2,1H3
• InChIKey: QOWQYYJZRAXBKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.37411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3444278
• LogD (pH = 7.4): 2.7079163
• Log P: 2.7139528
• 摩尔折射率: 102.2761 cm^3
• 极化性: 40.100193 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: 0.24
• LOG S: -1.95
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3