5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]-5-methylpiperidin-2-one

• ChemBase编号: 648779
• 分子式: C23H28N2O4
• 平均质量: 396.47942
• 单一同位素质量: 396.20490739
• SMILES: c1(c(nc(cc1C)C)OC)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: COc1nc(C)cc(c1CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H28N2O4/c1-15-9-16(2)24-22(27-4)18(15)12-25-13-23(3,8-7-21(25)26)11-17-5-6-19-20(10-17)29-14-28-19/h5-6,9-10H,7-8,11-14H2,1-4H3
• InChIKey: TUQALKPHAHAIEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.595148
• LogD (pH = 7.4): 3.6212504
• Log P: 3.6215937
• 摩尔折射率: 109.9533 cm^3
• 极化性: 42.75042 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 4.27
• LOG S: -6.51
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 5