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

• ChemBase编号: 469729
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCN(CC2)Cc2cccs2)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C23H32N4O3S/c1-16(2)12-26-14-19(22(29)24-17(3)4)21(28)20(15-26)23(30)27-9-7-25(8-10-27)13-18-6-5-11-31-18/h5-6,11,14-17H,7-10,12-13H2,1-4H3,(H,24,29)
• InChIKey: SBIQPCBSOFZWCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.275445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5411453
• LogD (pH = 7.4): 2.3585482
• Log P: 2.390589
• 摩尔折射率: 123.8584 cm^3
• 极化性: 47.19903 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.0
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5