1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 419711
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)CCc2cnccc2)CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C)CCc1cccnc1
• InChI: InChI=1S/C23H25N3O2/c1-17-4-6-19-15-20(7-8-21(19)25-17)23(28)10-13-26(14-11-23)22(27)9-5-18-3-2-12-24-16-18/h2-4,6-8,12,15-16,28H,5,9-11,13-14H2,1H3
• InChIKey: ASGKEEHRNFKCIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 4-(2-methylquinolin-6-yl)-1-(3-pyridin-3-ylpropanoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5000196
• LogD (pH = 7.4): 1.7301869
• Log P: 1.7336261
• 摩尔折射率: 108.1646 cm^3
• 极化性: 43.24303 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.39
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4