5-{2-[2-(dimethylamino)ethyl]piperidine-1-carbonyl}-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 717212
• 分子式: C25H42N4O3
• 平均质量: 446.62598
• 单一同位素质量: 446.32569122
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCCCC2CCN(C)C)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C25H42N4O3/c1-18(2)10-12-26-24(31)21-16-28(15-19(3)4)17-22(23(21)30)25(32)29-13-8-7-9-20(29)11-14-27(5)6/h16-20H,7-15H2,1-6H3,(H,26,31)
• InChIKey: YOJRGVCJUBAMKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.55018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.19484627
• LogD (pH = 7.4): 1.5440345
• Log P: 2.7323875
• 摩尔折射率: 130.2573 cm^3
• 极化性: 49.985867 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.55
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7