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

• ChemBase编号: 661234
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: n1c(noc1C(C)C)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1noc(n1)C(C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H25N3O4/c1-13(2)19-21-17(22-27-19)10-23-11-20(3,7-6-18(23)24)9-14-4-5-15-16(8-14)26-12-25-15/h4-5,8,13H,6-7,9-12H2,1-3H3
• InChIKey: WPDAKOCLXQLEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(5-isopropyl-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): 3.5835402
• LogD (pH = 7.4): 3.5835402
• Log P: 3.5835402
• 摩尔折射率: 99.4697 cm^3
• 极化性: 38.19369 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: 3.17
• LOG S: -5.25
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5