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

• ChemBase编号: 719838
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C28H32N4O3/c1-21-10-12-23(13-11-21)31-15-17-32(18-16-31)28(35)25-20-30(19-24(26(25)33)27(34)29-2)14-6-9-22-7-4-3-5-8-22/h3-5,7-8,10-13,19-20H,6,9,14-18H2,1-2H3,(H,29,34)
• InChIKey: QWXUKTKTHMHBPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.348152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.588164
• LogD (pH = 7.4): 3.5976703
• Log P: 3.5977929
• 摩尔折射率: 138.9526 cm^3
• 极化性: 52.059673 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: 3
• 质子供体: 1
• Log P: 1.34
• LOG S: -7.29
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7