1-(2-methoxybenzoyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 698138
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C23H24N2O3/c1-16-7-8-17-15-18(9-10-20(17)24-16)23(27)11-13-25(14-12-23)22(26)19-5-3-4-6-21(19)28-2/h3-10,15,27H,11-14H2,1-2H3
• InChIKey: UKSUDHFOLZJBTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-(2-methoxybenzoyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• 摩尔折射率: 108.1323 cm^3
• 极化性: 42.751385 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.960064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2271984
• LogD (pH = 7.4): 2.3667762
• Log P: 2.3688931

Provided by Chembridge

• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.98