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

• ChemBase编号: 543544
• 分子式: C25H28N4O3S
• 平均质量: 464.57982
• 单一同位素质量: 464.18821178
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCC)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C25H28N4O3S/c1-2-26-24(31)21-17-28(15-19-7-4-3-5-8-19)18-22(23(21)30)25(32)29-12-10-27(11-13-29)16-20-9-6-14-33-20/h3-9,14,17-18H,2,10-13,15-16H2,1H3,(H,26,31)
• InChIKey: VGKHEEKFRZNTIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.259645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6047404
• LogD (pH = 7.4): 2.422143
• Log P: 2.4541838
• 摩尔折射率: 130.308 cm^3
• 极化性: 49.41446 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: 1.21
• LOG S: -4.43
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6