1-(2,6-difluoro-3-methylbenzoyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 722300
• 分子式: C23H22F2N2O2
• 平均质量: 396.4297864
• 单一同位素质量: 396.16493439
• SMILES: c1(C(=O)N2CCC(c3cc4c(nc(cc4)C)cc3)(CC2)O)c(c(ccc1F)C)F
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)C(=O)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C23H22F2N2O2/c1-14-3-7-18(24)20(21(14)25)22(28)27-11-9-23(29,10-12-27)17-6-8-19-16(13-17)5-4-15(2)26-19/h3-8,13,29H,9-12H2,1-2H3
• InChIKey: CHIPFAODTZSYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluoro-3-methylbenzoyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(2,6-difluoro-3-methylbenzoyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-(2,6-difluoro-3-methylbenzoyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1836948
• LogD (pH = 7.4): 3.3232727
• Log P: 3.3253899
• 摩尔折射率: 107.1431 cm^3
• 极化性: 41.30411 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.68
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2