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

• ChemBase编号: 678350
• 分子式: C25H36N4O3S
• 平均质量: 472.64334
• 单一同位素质量: 472.25081203
• SMILES: c1(c(=O)c(C(=O)NC(C)(C)C)cn(c1)CCC(C)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CC(CCn1cc(C(=O)N2CCN(CC2)Cc2cccs2)c(=O)c(c1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C25H36N4O3S/c1-18(2)8-9-28-16-20(23(31)26-25(3,4)5)22(30)21(17-28)24(32)29-12-10-27(11-13-29)15-19-7-6-14-33-19/h6-7,14,16-18H,8-13,15H2,1-5H3,(H,26,31)
• InChIKey: BRTMVGHUPPTHIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-tert-butyl-1-(3-methylbutyl)-4-oxo-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-3-carboxamide
• 别名: N-(tert-butyl)-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: 15.250833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1883368
• LogD (pH = 7.4): 3.0057397
• Log P: 3.0377805
• 摩尔折射率: 133.1746 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -5.26
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7