2-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 831498
• 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)CCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: O=C1CCC(CN1CCc1nc(C)cc(=O)[nH]1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c1-14-9-19(25)23-18(22-14)6-8-24-12-21(2,7-5-20(24)26)11-15-3-4-16-17(10-15)28-13-27-16/h3-4,9-10H,5-8,11-13H2,1-2H3,(H,22,23,25)
• InChIKey: VMBCFIZKDPSGIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-{2-[5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}-6-methyl-3H-pyrimidin-4-one
• 别名: 2-{2-[5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-oxopiperidin-1-yl]ethyl}-6-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.246949
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6644491
• LogD (pH = 7.4): 1.659115
• Log P: 1.6645458
• 摩尔折射率: 104.3973 cm^3
• 极化性: 40.0437 Å^3
• 极化表面积: 80.23 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.18
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5