1-cyclopentyl-5-(4-cyclopentylpiperazine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 359230
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C1CCCC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-2-11-25-23(30)20-16-28(19-9-5-6-10-19)17-21(22(20)29)24(31)27-14-12-26(13-15-27)18-7-3-4-8-18/h2,16-19H,1,3-15H2,(H,25,30)
• InChIKey: NXPJHTVVOXYVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-(4-cyclopentylpiperazine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-(4-cyclopentylpiperazine-1-carbonyl)-4-oxo-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-cyclopentyl-5-[(4-cyclopentyl-1-piperazinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.151364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34761348
• LogD (pH = 7.4): 1.9082265
• Log P: 2.1762018
• 摩尔折射率: 121.4334 cm^3
• 极化性: 46.450882 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -4.68
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6