N-(2-methylpropyl)-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 459077
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CC(n1cc(C(=O)N2CCN(CC2)C/C=C/c2ccccc2)c(=O)c(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C27H36N4O3/c1-20(2)17-28-26(33)23-18-31(21(3)4)19-24(25(23)32)27(34)30-15-13-29(14-16-30)12-8-11-22-9-6-5-7-10-22/h5-11,18-21H,12-17H2,1-4H3,(H,28,33)/b11-8+
• InChIKey: MFYNCWFLDCPOGL-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-isopropyl-N-(2-methylpropyl)-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridine-3-carboxamide
• 别名: N-isobutyl-1-isopropyl-4-oxo-5-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.364191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5508626
• LogD (pH = 7.4): 3.074465
• Log P: 3.0876234
• 摩尔折射率: 137.2871 cm^3
• 极化性: 52.04611 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: 2.3
• LOG S: -5.49
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6