4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 400653
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: n1c2c(cc(C3(CCN(CC3)Cc3ccc(C(=O)N)cc3)O)cc2)ccc1C
• Canonical SMILES: Cc1ccc2c(n1)ccc(c2)C1(O)CCN(CC1)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C23H25N3O2/c1-16-2-5-19-14-20(8-9-21(19)25-16)23(28)10-12-26(13-11-23)15-17-3-6-18(7-4-17)22(24)27/h2-9,14,28H,10-13,15H2,1H3,(H2,24,27)
• InChIKey: LOGOBOLYJFNPCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: 4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}benzamide
• 别名: 4-{[4-hydroxy-4-(2-methylquinolin-6-yl)piperidin-1-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.848443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9099715
• LogD (pH = 7.4): 0.9400192
• Log P: 2.0206091
• 摩尔折射率: 110.4184 cm^3
• 极化性: 43.614716 Å^3
• 极化表面积: 79.45 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: 2
• Log P: 1.08
• LOG S: -2.86
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4