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

• ChemBase编号: 783973
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(noc1CC)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CCc1onc(n1)CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O4/c1-3-17-20-16(21-26-17)10-22-11-19(2,7-6-18(22)23)9-13-4-5-14-15(8-13)25-12-24-14/h4-5,8H,3,6-7,9-12H2,1-2H3
• InChIKey: VSCPOEAOWXERIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0468786
• LogD (pH = 7.4): 3.0468788
• Log P: 3.0468788
• 摩尔折射率: 94.8952 cm^3
• 极化性: 36.361115 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.8
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5