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

• ChemBase编号: 605893
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nc(on1)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4/c1-19(9-13-4-5-14-15(8-13)26-12-25-14)6-3-7-23(11-19)10-16-21-17(22-27-16)18(24)20-2/h4-5,8H,3,6-7,9-12H2,1-2H3,(H,20,24)
• InChIKey: BJIYTHCNKAIHRX-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}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636047
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.198882
• LogD (pH = 7.4): 2.3892953
• Log P: 2.4785
• 摩尔折射率: 99.6544 cm^3
• 极化性: 37.698036 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: 2.84
• LOG S: -4.46
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 5