N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 679774
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(onc1CNC(=O)C1CCN(CC1)C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4/c1-12(2)23-7-5-13(6-8-23)18(24)20-10-17-21-19(27-22-17)14-3-4-15-16(9-14)26-11-25-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: YWNLJHNWCBNBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-isopropylpiperidine-4-carboxamide
• 别名: N-{[5-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.815119
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2780088
• LogD (pH = 7.4): 0.13419202
• Log P: 2.1963954
• 摩尔折射率: 109.8642 cm^3
• 极化性: 38.63093 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.73
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5