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

• ChemBase编号: 503497
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1c(noc1CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C1CC1
• Canonical SMILES: O=C1CCC(CN1CCc1onc(n1)C1CC1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c1-21(11-14-2-5-16-17(10-14)27-13-26-16)8-6-19(25)24(12-21)9-7-18-22-20(23-28-18)15-3-4-15/h2,5,10,15H,3-4,6-9,11-13H2,1H3
• InChIKey: VLBSJEUZUJCROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3-cyclopropyl-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): 3.3038862
• LogD (pH = 7.4): 3.3038862
• Log P: 3.3038862
• 摩尔折射率: 102.3669 cm^3
• 极化性: 39.310028 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: 2.44
• LOG S: -5.67
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6