6-{[benzyl(butyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 483832
• 分子式: C29H36N4O2
• 平均质量: 472.62174
• 单一同位素质量: 472.28382641
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CCCC)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C)Cc1ccccc1
• InChI: InChI=1S/C29H36N4O2/c1-3-4-17-33(20-22-9-6-5-7-10-22)21-25-13-14-26(29(35)31-25)28(34)30-19-23-12-15-27-24(18-23)11-8-16-32(27)2/h5-7,9-10,12-15,18H,3-4,8,11,16-17,19-21H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: BNZNILJZQGBICJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[benzyl(butyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[benzyl(butyl)amino]methyl}-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[benzyl(butyl)amino]methyl}-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.177904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.481588
• LogD (pH = 7.4): 3.347819
• Log P: 4.1494884
• 摩尔折射率: 145.3661 cm^3
• 极化性: 54.30357 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.32
• LOG S: -6.93
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 8