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

• ChemBase编号: 593331
• 分子式: C29H34N4O2
• 平均质量: 470.60586
• 单一同位素质量: 470.26817635
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(CC1)c1ccccc1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: CN1CCCc2c1ccc(c2)CNC(=O)c1ccc([nH]c1=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C29H34N4O2/c1-32-15-5-8-24-18-21(9-12-27(24)32)19-30-28(34)26-11-10-25(31-29(26)35)20-33-16-13-23(14-17-33)22-6-3-2-4-7-22/h2-4,6-7,9-12,18,23H,5,8,13-17,19-20H2,1H3,(H,30,34)(H,31,35)
• InChIKey: BOKUNSDDOYCGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.175893
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8520549
• LogD (pH = 7.4): 2.7144086
• Log P: 3.4729111
• 摩尔折射率: 143.6655 cm^3
• 极化性: 53.49438 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.96
• LOG S: -7.29
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 6