1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 727542
• 分子式: C21H26FN5O3
• 平均质量: 415.4612432
• 单一同位素质量: 415.20196794
• SMILES: c1(nc(oc1)CN1CCN(c2c(F)cccc2)CC1)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1coc(n1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C21H26FN5O3/c22-16-5-1-2-6-18(16)26-10-8-25(9-11-26)13-19-24-17(14-30-19)21(29)27-7-3-4-15(12-27)20(23)28/h1-2,5-6,14-15H,3-4,7-13H2,(H2,23,28)
• InChIKey: IZJGBORDYCWALK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}-1,3-oxazole-4-carbonyl)piperidine-3-carboxamide
• 别名: 1-[(2-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}-1,3-oxazol-4-yl)carbonyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.167257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7252695
• LogD (pH = 7.4): 0.91354454
• Log P: 0.9165604
• 摩尔折射率: 109.952 cm^3
• 极化性: 41.17159 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.08
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5