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

• ChemBase编号: 492021
• 分子式: C23H32N4O3S
• 平均质量: 444.59018
• 单一同位素质量: 444.2195119
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C23H32N4O3S/c1-16(2)27-14-18(21(29)24-23(3,4)5)20(28)19(15-27)22(30)26-10-8-25(9-11-26)13-17-7-6-12-31-17/h6-7,12,14-16H,8-11,13H2,1-5H3,(H,24,29)
• InChIKey: SBGOVAGHXBSEJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.176722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3508018
• LogD (pH = 7.4): 2.1682045
• Log P: 2.2002454
• 摩尔折射率: 123.9198 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.38
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5