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

• ChemBase编号: 746837
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(C(=O)N2C(C)CCCC2)c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1C)C(C)C)C
• InChI: InChI=1S/C20H31N3O3/c1-13(2)10-21-19(25)16-11-22(14(3)4)12-17(18(16)24)20(26)23-9-7-6-8-15(23)5/h11-15H,6-10H2,1-5H3,(H,21,25)
• InChIKey: MWYPTUZVTZWLCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.53623
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.173055
• LogD (pH = 7.4): 2.1730561
• Log P: 2.1730561
• 摩尔折射率: 102.8666 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.82
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3