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

• ChemBase编号: 638217
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC(C)C
• InChI: InChI=1S/C21H33N3O3/c1-6-16-9-7-8-10-24(16)21(27)18-13-23(11-14(2)3)12-17(19(18)25)20(26)22-15(4)5/h12-16H,6-11H2,1-5H3,(H,22,26)
• InChIKey: AROQJTSZKFPNSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.479491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.695577
• LogD (pH = 7.4): 2.6955783
• Log P: 2.6955783
• 摩尔折射率: 107.3906 cm^3
• 极化性: 41.097874 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: 1.56
• LOG S: -4.81
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3