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

• ChemBase编号: 707000
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C)C)C(=O)N1CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cn(cc(c1=O)C(=O)NC(C)C)C1CCCC1
• InChI: InChI=1S/C21H31N3O3/c1-14(2)22-20(26)17-12-24(16-8-4-5-9-16)13-18(19(17)25)21(27)23-10-6-7-15(3)11-23/h12-16H,4-11H2,1-3H3,(H,22,26)
• InChIKey: XOHSHEAZJXJXJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.393526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2318516
• LogD (pH = 7.4): 2.2318525
• Log P: 2.2318525
• 摩尔折射率: 105.5884 cm^3
• 极化性: 40.373936 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -5.42
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3