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

• ChemBase编号: 497660
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)F)C1CCCC1
• InChI: InChI=1S/C26H31FN4O3/c1-2-10-28-25(33)22-17-31(21-8-3-4-9-21)18-23(24(22)32)26(34)30-13-11-29(12-14-30)16-19-6-5-7-20(27)15-19/h2,5-7,15,17-18,21H,1,3-4,8-14,16H2,(H,28,33)
• InChIKey: CHNVMMYDFRRLNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.151364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3074584
• LogD (pH = 7.4): 2.681054
• Log P: 2.6886752
• 摩尔折射率: 129.8492 cm^3
• 极化性: 49.071873 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.2
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 7