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

• ChemBase编号: 357351
• 分子式: C26H28N4O3S
• 平均质量: 476.59052
• 单一同位素质量: 476.18821178
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C26H28N4O3S/c31-24-22(25(32)27-15-19-5-2-1-3-6-19)17-30(20-8-9-20)18-23(24)26(33)29-12-10-28(11-13-29)16-21-7-4-14-34-21/h1-7,14,17-18,20H,8-13,15-16H2,(H,27,32)
• InChIKey: QPBVQDDJYYYNMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 50.52916 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
• Acid pKa: 15.039986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7134969
• LogD (pH = 7.4): 2.5308995
• Log P: 2.5629404
• 摩尔折射率: 132.7706 cm^3

Provided by Chembridge

• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -5.27