2-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase编号: 473843
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: c1c(=O)c(coc1CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)OC
• Canonical SMILES: COc1coc(cc1=O)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25NO5/c1-21(10-15-4-5-18-19(8-15)27-14-26-18)6-3-7-22(13-21)11-16-9-17(23)20(24-2)12-25-16/h4-5,8-9,12H,3,6-7,10-11,13-14H2,1-2H3
• InChIKey: OIWLSROUEQIAMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC传统名: 2-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-5-methoxypyran-4-one
• 别名: 2-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-5-methoxy-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2971736
• LogD (pH = 7.4): 2.852674
• Log P: 3.1160378
• 摩尔折射率: 103.2183 cm^3
• 极化性: 39.549885 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.05
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 5