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

• ChemBase编号: 472823
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: n1c(noc1CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C(C)C
• Canonical SMILES: O=C1CCC(CN1CCc1onc(n1)C(C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H27N3O4/c1-14(2)20-22-18(28-23-20)7-9-24-12-21(3,8-6-19(24)25)11-15-4-5-16-17(10-15)27-13-26-16/h4-5,10,14H,6-9,11-13H2,1-3H3
• InChIKey: VYYWDDCXDZZDHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-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): 3.7743204
• LogD (pH = 7.4): 3.7743206
• Log P: 3.7743206
• 摩尔折射率: 104.1691 cm^3
• 极化性: 40.028103 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.34
• LOG S: -5.78
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6