N-butyl-5-(4-cyclohexylpiperazine-1-carbonyl)-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 447404
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c(=O)c(cn(c1)Cc1occc1)C(=O)NCCCC)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: CCCCNC(=O)c1cn(Cc2ccco2)cc(c1=O)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C26H36N4O4/c1-2-3-11-27-25(32)22-18-28(17-21-10-7-16-34-21)19-23(24(22)31)26(33)30-14-12-29(13-15-30)20-8-5-4-6-9-20/h7,10,16,18-20H,2-6,8-9,11-15,17H2,1H3,(H,27,32)
• InChIKey: ZNPUVVQLHCFOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-5-(4-cyclohexylpiperazine-1-carbonyl)-1-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-5-(4-cyclohexylpiperazine-1-carbonyl)-1-(furan-2-ylmethyl)-4-oxopyridine-3-carboxamide
• 别名: N-butyl-5-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1-(2-furylmethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.904955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61638135
• LogD (pH = 7.4): 2.2682672
• Log P: 2.6434376
• 摩尔折射率: 131.3356 cm^3
• 极化性: 50.204582 Å^3
• 极化表面积: 86.1 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: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.83
• 极化表面积: 87.79 Å^2
• 可自由旋转的化学键: 6