1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-hydroxypyrazine-2-carbonyl)piperazin-2-one

• ChemBase编号: 339472
• 分子式: C17H16N4O5
• 平均质量: 356.33274
• 单一同位素质量: 356.11206963
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(=O)N(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Oc1ncc(nc1)C(=O)N1CCN(C(=O)C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N4O5/c22-15-7-18-12(6-19-15)17(24)21-4-3-20(16(23)9-21)8-11-1-2-13-14(5-11)26-10-25-13/h1-2,5-7H,3-4,8-10H2,(H,19,22)
• InChIKey: WZOMOPHQUHAMNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-hydroxypyrazine-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-(5-hydroxypyrazine-2-carbonyl)piperazin-2-one
• 别名: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(5-hydroxy-2-pyrazinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.687667
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.19281739
• LogD (pH = 7.4): -0.19499029
• Log P: -0.19278961
• 摩尔折射率: 88.6491 cm^3
• 极化性: 33.870934 Å^3
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.67
• 极化表面积: 105.09 Å^2
• 可自由旋转的化学键: 3