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

• ChemBase编号: 729107
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1nc(nc(c1)O)C
• Canonical SMILES: O=C1CCC(CN1CCc1cc(O)nc(n1)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c1-14-22-16(10-19(25)23-14)6-8-24-12-21(2,7-5-20(24)26)11-15-3-4-17-18(9-15)28-13-27-17/h3-4,9-10H,5-8,11-13H2,1-2H3,(H,22,23,25)
• InChIKey: OQKOVOINSUDOBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.008724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1774113
• LogD (pH = 7.4): 3.177414
• Log P: 3.1774247
• 摩尔折射率: 103.4611 cm^3
• 极化性: 40.044834 Å^3
• 极化表面积: 84.78 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: 1
• Log P: 1.73
• LOG S: -5.4
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5