5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 691707
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(nc(on1)CN1C(c2ccc(cc2)F)CCCC1)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C15H17FN4O2/c16-11-6-4-10(5-7-11)12-3-1-2-8-20(12)9-13-18-15(14(17)21)19-22-13/h4-7,12H,1-3,8-9H2,(H2,17,21)
• InChIKey: LLXLBAKQPRUMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[2-(4-fluorophenyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[2-(4-fluorophenyl)-1-piperidinyl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.18338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5519534
• LogD (pH = 7.4): 2.0833883
• Log P: 2.0968957
• 摩尔折射率: 79.9243 cm^3
• 极化性: 29.470486 Å^3
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.89
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4