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

• ChemBase编号: 708303
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1nc(cc(n1)C)C
• Canonical SMILES: O=C1CCC(CN1Cc1nc(C)cc(n1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-14-8-15(2)23-19(22-14)11-24-12-21(3,7-6-20(24)25)10-16-4-5-17-18(9-16)27-13-26-17/h4-5,8-9H,6-7,10-13H2,1-3H3
• InChIKey: KXGTXPOIMCHQNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[(4,6-dimethylpyrimidin-2-yl)methyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[(4,6-dimethylpyrimidin-2-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): 2.8401499
• LogD (pH = 7.4): 2.8404438
• Log P: 2.8404477
• 摩尔折射率: 101.0588 cm^3
• 极化性: 39.339878 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.1
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4