1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 503905
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-7-19(23-13-15)22(27)8-10-25(11-9-22)21-18(14-26)12-17-5-3-4-16(2)20(17)24-21/h3-7,12-13,26-27H,8-11,14H2,1-2H3
• InChIKey: BKSPZIXUDZVWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.37591
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8462927
• LogD (pH = 7.4): 3.2210715
• Log P: 3.227374
• 摩尔折射率: 107.3173 cm^3
• 极化性: 41.866398 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: 0.7
• LOG S: -2.45
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3