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

• ChemBase编号: 601503
• 分子式: C29H32N4O3
• 平均质量: 484.58938
• 单一同位素质量: 484.2474409
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H32N4O3/c1-30-28(35)25-21-32(16-14-24-11-6-3-7-12-24)22-26(27(25)34)29(36)33-19-17-31(18-20-33)15-8-13-23-9-4-2-5-10-23/h2-13,21-22H,14-20H2,1H3,(H,30,35)/b13-8+
• InChIKey: BSTKYNBBARNJNQ-MDWZMJQESA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-1-(2-phenylethyl)-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-4-oxo-1-(2-phenylethyl)-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}pyridine-3-carboxamide
• 别名: N-methyl-4-oxo-1-(2-phenylethyl)-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: 15.366921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.546311
• LogD (pH = 7.4): 3.0699134
• Log P: 3.0830715
• 摩尔折射率: 143.7431 cm^3
• 极化性: 54.20051 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: 2.1
• LOG S: -5.87
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 8