N-benzyl-5-(4-benzylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 821224
• 分子式: C29H33N3O3
• 平均质量: 471.59062
• 单一同位素质量: 471.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H33N3O3/c1-21(2)32-19-25(28(34)30-18-24-11-7-4-8-12-24)27(33)26(20-32)29(35)31-15-13-23(14-16-31)17-22-9-5-3-6-10-22/h3-12,19-21,23H,13-18H2,1-2H3,(H,30,34)
• InChIKey: ICYVAQLNXUSGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(4-benzylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-(4-benzylpiperidine-1-carbonyl)-1-isopropyl-4-oxopyridine-3-carboxamide
• 别名: N-benzyl-5-[(4-benzyl-1-piperidinyl)carbonyl]-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.153904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.102042
• LogD (pH = 7.4): 4.1020427
• Log P: 4.1020427
• 摩尔折射率: 138.5608 cm^3
• 极化性: 52.838593 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.96
• LOG S: -7.5
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6