1-cyclopentyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 582533
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C25H28N4O4/c1-2-12-26-24(32)20-15-28(18-8-6-7-9-18)16-21(23(20)31)25(33)27-13-14-29(22(30)17-27)19-10-4-3-5-11-19/h2-5,10-11,15-16,18H,1,6-9,12-14,17H2,(H,26,32)
• InChIKey: AHRCVELAKILXOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-N-(prop-2-en-1-yl)pyridine-3-carboxamide
• 别名: N-allyl-1-cyclopentyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.211425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5792065
• LogD (pH = 7.4): 1.5792067
• Log P: 1.5792067
• 摩尔折射率: 124.4789 cm^3
• 极化性: 47.249012 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -5.47
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 6