6-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 536566
• 分子式: C30H36N4O2
• 平均质量: 484.63244
• 单一同位素质量: 484.28382641
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)CN1CCC(CC1)Cc1ccccc1)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C30H36N4O2/c1-33-15-5-8-25-19-24(9-12-28(25)33)20-31-29(35)27-11-10-26(32-30(27)36)21-34-16-13-23(14-17-34)18-22-6-3-2-4-7-22/h2-4,6-7,9-12,19,23H,5,8,13-18,20-21H2,1H3,(H,31,35)(H,32,36)
• InChIKey: BJLNVCSYHLGWIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(4-benzylpiperidin-1-yl)methyl]-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(4-benzyl-1-piperidinyl)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: 10.175045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3383849
• LogD (pH = 7.4): 3.1969693
• Log P: 3.9174798
• 摩尔折射率: 148.2665 cm^3
• 极化性: 55.339382 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.49
• LOG S: -7.42
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 7