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

• ChemBase编号: 856451
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nonc1C)OCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C1CCC(CN1CCOc1nonc1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H23N3O5/c1-13-18(21-27-20-13)24-8-7-22-11-19(2,6-5-17(22)23)10-14-3-4-15-16(9-14)26-12-25-15/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: FOCUIIYMQUQOFT-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-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9919376
• LogD (pH = 7.4): 1.9919378
• Log P: 1.9919378
• 摩尔折射率: 96.916 cm^3
• 极化性: 37.08503 Å^3
• 极化表面积: 86.92 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: 7
• 质子供体: 0
• Log P: 2.99
• LOG S: -5.29
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 6