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

• ChemBase编号: 402514
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(on1)CN1C(CCc2ccccc2)CCCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C17H22N4O2/c18-16(22)17-19-15(23-20-17)12-21-11-5-4-8-14(21)10-9-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H2,18,22)
• InChIKey: NYLPEUPLARRJOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.183397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8576482
• LogD (pH = 7.4): 2.3968737
• Log P: 2.6444638
• 摩尔折射率: 89.0639 cm^3
• 极化性: 33.342186 Å^3
• 极化表面积: 85.25 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.74
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 6