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

• ChemBase编号: 342515
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C26H30N4O3S/c1-27-25(32)22-18-29(11-5-9-20-7-3-2-4-8-20)19-23(24(22)31)26(33)30-14-12-28(13-15-30)17-21-10-6-16-34-21/h2-4,6-8,10,16,18-19H,5,9,11-15,17H2,1H3,(H,27,32)
• InChIKey: WIMCKGWNVDYVON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.338412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9811623
• LogD (pH = 7.4): 2.798565
• Log P: 2.8306057
• 摩尔折射率: 134.9154 cm^3
• 极化性: 51.180817 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: 1.59
• LOG S: -5.26
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 8