1-(8-methoxyquinolin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 473060
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(N2CCC(c3ncc(cc3)C)(CC2)O)ccc2c1c(OC)ccc2
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C21H23N3O2/c1-15-6-8-18(22-14-15)21(25)10-12-24(13-11-21)19-9-7-16-4-3-5-17(26-2)20(16)23-19/h3-9,14,25H,10-13H2,1-2H3
• InChIKey: SRJGWCXUAHGKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(8-methoxyquinolin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(8-methoxyquinolin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(8-methoxyquinolin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1907728
• LogD (pH = 7.4): 3.321715
• Log P: 3.3236313
• 摩尔折射率: 101.9234 cm^3
• 极化性: 40.168564 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 1.18
• LOG S: -2.76
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3