1-(3-methylbutyl)-N-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 374416
• 分子式: C25H36N4O3S
• 平均质量: 472.64334
• 单一同位素质量: 472.25081203
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCC(C)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCN(CC2)Cc2cccs2)c(=O)c(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C25H36N4O3S/c1-18(2)7-8-28-16-21(24(31)26-14-19(3)4)23(30)22(17-28)25(32)29-11-9-27(10-12-29)15-20-6-5-13-33-20/h5-6,13,16-19H,7-12,14-15H2,1-4H3,(H,26,31)
• InChIKey: NYCBPPKYRUMLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-N-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(3-methylbutyl)-N-(2-methylpropyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-isobutyl-1-(3-methylbutyl)-4-oxo-5-{[4-(2-thienylmethyl)-1-piperazinyl]carbonyl}-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.438302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3786805
• LogD (pH = 7.4): 3.1960833
• Log P: 3.2281241
• 摩尔折射率: 133.1132 cm^3
• 极化性: 50.87457 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.3
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7