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

• ChemBase编号: 766099
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(C(=O)N2C(CC)CCCC2)c(=O)c(C(=O)NC2CCCC2)cn(c1)CC(C)C
• Canonical SMILES: CCC1CCCCN1C(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C23H35N3O3/c1-4-18-11-7-8-12-26(18)23(29)20-15-25(13-16(2)3)14-19(21(20)27)22(28)24-17-9-5-6-10-17/h14-18H,4-13H2,1-3H3,(H,24,28)
• InChIKey: GJFSCVJLYDZGDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.4358425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2768955
• LogD (pH = 7.4): 3.2768972
• Log P: 3.2768974
• 摩尔折射率: 114.6364 cm^3
• 极化性: 44.05145 Å^3
• 极化表面积: 69.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.61
• 极化表面积: 71.41 Å^2