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

• ChemBase编号: 435230
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: n1c(noc1C)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1Cc1noc(n1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O4/c1-12-19-16(20-25-12)9-21-10-18(2,6-5-17(21)22)8-13-3-4-14-15(7-13)24-11-23-14/h3-4,7H,5-6,8-11H2,1-2H3
• InChIKey: KRUAFSLRENIFBO-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-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3979087
• LogD (pH = 7.4): 2.3979087
• Log P: 2.3979087
• 摩尔折射率: 90.2683 cm^3
• 极化性: 34.52979 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.27
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 4