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

• ChemBase编号: 822716
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(nc(no1)CN1C(c2cc(F)ccc2)CCCC1)C(=O)N
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1Cc1noc(n1)C(=O)N
• InChI: InChI=1S/C15H17FN4O2/c16-11-5-3-4-10(8-11)12-6-1-2-7-20(12)9-13-18-15(14(17)21)22-19-13/h3-5,8,12H,1-2,6-7,9H2,(H2,17,21)
• InChIKey: HDEJQQJIDDSMGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.14315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9350353
• LogD (pH = 7.4): 2.0943823
• Log P: 2.0968957
• 摩尔折射率: 79.9243 cm^3
• 极化性: 29.47071 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