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

• ChemBase编号: 706077
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CC(C)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCCC2)c(=O)c(c1)C(=O)N1CCCC(C1)C)C
• InChI: InChI=1S/C22H33N3O3/c1-15(2)11-24-13-18(21(27)23-17-8-4-5-9-17)20(26)19(14-24)22(28)25-10-6-7-16(3)12-25/h13-17H,4-12H2,1-3H3,(H,23,27)
• InChIKey: PEUKHYXCYKKJLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7027714
• LogD (pH = 7.4): 2.7027726
• Log P: 2.7027726
• 摩尔折射率: 110.1652 cm^3
• 极化性: 42.212376 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: 1.66
• LOG S: -5.54
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4