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

• ChemBase编号: 413831
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1ccncc1
• Canonical SMILES: O=C1CCC(CN1CCc1ccncc1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N2O3/c1-21(13-17-2-3-18-19(12-17)26-15-25-18)8-4-20(24)23(14-21)11-7-16-5-9-22-10-6-16/h2-3,5-6,9-10,12H,4,7-8,11,13-15H2,1H3
• InChIKey: KHZKSKFPYVEWFU-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-(pyridin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(pyridin-4-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-(2-pyridin-4-ylethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7123845
• LogD (pH = 7.4): 2.826941
• Log P: 2.8286772
• 摩尔折射率: 98.2989 cm^3
• 极化性: 38.536915 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.92
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5