1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 568235
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(onc1COc1ccccc1)CN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C16H20N4O3/c17-16(21)12-5-4-8-20(9-12)10-15-18-14(19-23-15)11-22-13-6-2-1-3-7-13/h1-3,6-7,12H,4-5,8-11H2,(H2,17,21)
• InChIKey: AMEHMJVUUWJSOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.2578535
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13224845
• LogD (pH = 7.4): 1.17925
• Log P: 1.3041708
• 摩尔折射率: 85.1804 cm^3
• 极化性: 32.477634 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -0.88
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6