5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-methylpiperidin-2-one

• ChemBase编号: 685850
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1nc(cc(n1)C)C
• Canonical SMILES: O=C1CCC(CN1CCc1nc(C)cc(n1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O3/c1-15-10-16(2)24-20(23-15)7-9-25-13-22(3,8-6-21(25)26)12-17-4-5-18-19(11-17)28-14-27-18/h4-5,10-11H,6-9,12-14H2,1-3H3
• InChIKey: RHQDTYXSPIWOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-methylpiperidin-2-one

理论计算性质

Provided by Chembridge

• Log P: 3.56
• LOG S: -5.62
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 105.7582 cm^3
• 极化性: 41.179855 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0304654
• LogD (pH = 7.4): 3.0312183
• Log P: 3.031228