1-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-2-one

• ChemBase编号: 440607
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CN(Cc2nc(ncc2)CC)CC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N4O3/c1-2-18-20-6-5-15(21-18)11-22-7-8-23(19(24)12-22)10-14-3-4-16-17(9-14)26-13-25-16/h3-6,9H,2,7-8,10-13H2,1H3
• InChIKey: HXCXGOIWAYECCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.687306
• LogD (pH = 7.4): 1.7369671
• Log P: 1.7376385
• 摩尔折射率: 96.1048 cm^3
• 极化性: 37.26745 Å^3
• 极化表面积: 67.79 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: 0.71
• LOG S: -2.39
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5