5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-5-methylpiperidin-2-one

• ChemBase编号: 415555
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1c(noc1CCOC)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: COCCc1onc(n1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O5/c1-20(10-14-3-4-15-16(9-14)27-13-26-15)7-5-19(24)23(12-20)11-17-21-18(28-22-17)6-8-25-2/h3-4,9H,5-8,10-13H2,1-2H3
• InChIKey: ZQQPAXNEKPXPEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3591192
• LogD (pH = 7.4): 2.3591194
• Log P: 2.3591194
• 摩尔折射率: 101.4211 cm^3
• 极化性: 38.92087 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.36
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7