N-benzyl-5-(4-benzylpiperidine-1-carbonyl)-1-cyclopropyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 510855
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CCC(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C29H31N3O3/c33-27-25(28(34)30-18-23-9-5-2-6-10-23)19-32(24-11-12-24)20-26(27)29(35)31-15-13-22(14-16-31)17-21-7-3-1-4-8-21/h1-10,19-20,22,24H,11-18H2,(H,30,34)
• InChIKey: RGXVVERNMMBEMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.07425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7942235
• LogD (pH = 7.4): 3.7942243
• Log P: 3.7942243
• 摩尔折射率: 136.6046 cm^3
• 极化性: 52.10815 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: 2.47
• LOG S: -7.4
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7