5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 776769
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(nc(on1)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c1-18(8-12-3-4-13-14(7-12)25-11-24-13)5-2-6-22(10-18)9-15-20-17(16(19)23)21-26-15/h3-4,7H,2,5-6,8-11H2,1H3,(H2,19,23)
• InChIKey: JEVRLONSKGRXNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.183403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9627397
• LogD (pH = 7.4): 2.1535969
• Log P: 2.242913
• 摩尔折射率: 94.7577 cm^3
• 极化性: 35.867287 Å^3
• 极化表面积: 103.71 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: 2.5
• LOG S: -3.96
• 极化表面积: 103.71 Å^2
• 可自由旋转的化学键: 5