5-(4-cyclopentylpiperazine-1-carbonyl)-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 377516
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)C2CCCC2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C25H40N4O3/c1-18(2)9-10-26-24(31)21-16-27(15-19(3)4)17-22(23(21)30)25(32)29-13-11-28(12-14-29)20-7-5-6-8-20/h16-20H,5-15H2,1-4H3,(H,26,31)
• InChIKey: IIZXGVNGIOKGQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.447695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.116883
• LogD (pH = 7.4): 2.6774962
• Log P: 2.9454715
• 摩尔折射率: 128.0239 cm^3
• 极化性: 49.25913 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.92
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6