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

• ChemBase编号: 865758
• 分子式: C19H22N4O5
• 平均质量: 386.40178
• 单一同位素质量: 386.15901982
• SMILES: c1(nc(on1)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O5/c1-19(8-12-3-4-13-14(7-12)27-11-26-13)6-5-16(24)23(10-19)9-15-21-17(22-28-15)18(25)20-2/h3-4,7H,5-6,8-11H2,1-2H3,(H,20,25)
• InChIKey: CQZFAGUQRJRJPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.635466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5975534
• LogD (pH = 7.4): 1.5975512
• Log P: 1.5975535
• 摩尔折射率: 99.2799 cm^3
• 极化性: 37.525013 Å^3
• 极化表面积: 106.79 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: 1.73
• LOG S: -4.0
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 5