N-ethyl-5-(2-ethylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 651686
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(cn(c1)CC(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)N1CCCCC1CC
• InChI: InChI=1S/C20H31N3O3/c1-5-15-9-7-8-10-23(15)20(26)17-13-22(11-14(3)4)12-16(18(17)24)19(25)21-6-2/h12-15H,5-11H2,1-4H3,(H,21,25)
• InChIKey: MRGAUIBSXDPHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(2-ethylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-ethyl-5-(2-ethylpiperidine-1-carbonyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: N-ethyl-5-[(2-ethyl-1-piperidinyl)carbonyl]-1-isobutyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.556622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.279002
• LogD (pH = 7.4): 2.2790034
• Log P: 2.2790034
• 摩尔折射率: 102.9718 cm^3
• 极化性: 39.259174 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.25
• LOG S: -4.56
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3