N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide

• ChemBase编号: 448507
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(cc1)C1CCCNC1)C
• InChI: InChI=1S/C24H27N3O2/c1-27(16-20-11-12-22(29-2)23-21(20)6-4-14-26-23)24(28)18-9-7-17(8-10-18)19-5-3-13-25-15-19/h4,6-12,14,19,25H,3,5,13,15-16H2,1-2H3
• InChIKey: GJHPXEGILICQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(piperidin-3-yl)benzamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04004342
• LogD (pH = 7.4): 0.6726061
• Log P: 3.1787133
• 摩尔折射率: 115.2709 cm^3
• 极化性: 45.529846 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.88
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5