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

• ChemBase编号: 669235
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: C(=O)(N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O)c1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C23H24N2O2/c1-16-5-3-4-6-20(16)22(26)25-13-11-23(27,12-14-25)19-9-10-21-18(15-19)8-7-17(2)24-21/h3-10,15,27H,11-14H2,1-2H3
• InChIKey: JFXFBNMCFRTRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylbenzoyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(2-methylbenzoyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-(2-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): 2.8982909
• LogD (pH = 7.4): 3.037869
• Log P: 3.039986
• 摩尔折射率: 106.7103 cm^3
• 极化性: 42.018562 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: 2.56
• LOG S: -4.01
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2