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

• ChemBase编号: 618087
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)C/C=C/c1ccccc1)C1CCCC1
• InChI: InChI=1S/C28H34N4O3/c1-2-14-29-27(34)24-20-32(23-12-6-7-13-23)21-25(26(24)33)28(35)31-18-16-30(17-19-31)15-8-11-22-9-4-3-5-10-22/h2-5,8-11,20-21,23H,1,6-7,12-19H2,(H,29,34)/b11-8+
• InChIKey: ADSJSPVJTVDGOX-DHZHZOJOSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-5-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-cyclopentyl-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

• 极化性: 52.91801 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
• Acid pKa: 15.151364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6191282
• LogD (pH = 7.4): 3.1427307
• Log P: 3.1558888
• 摩尔折射率: 139.9514 cm^3

Provided by Chembridge

• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -5.84