1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 597436
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCCC(C)C)C(=O)N1CCCCC1
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCCCC1)C1CCCC1)C
• InChI: InChI=1S/C22H33N3O3/c1-16(2)10-11-23-21(27)18-14-25(17-8-4-5-9-17)15-19(20(18)26)22(28)24-12-6-3-7-13-24/h14-17H,3-13H2,1-2H3,(H,23,27)
• InChIKey: YQNAUYXZEZHIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-(piperidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclopentyl-N-(3-methylbutyl)-4-oxo-5-(1-piperidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.524549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7044141
• LogD (pH = 7.4): 2.7044148
• Log P: 2.7044148
• 摩尔折射率: 110.3716 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.92
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5