2-{2-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-4-(pyrazin-2-yl)phenoxy}acetic acid

• ChemBase编号: 615336
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C1(=O)C(N(Cc2cc(c3nccnc3)ccc2OCC(=O)O)CCN1C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN(C(=O)C1C)C)c1cnccn1
• InChI: InChI=1S/C19H22N4O4/c1-13-19(26)22(2)7-8-23(13)11-15-9-14(16-10-20-5-6-21-16)3-4-17(15)27-12-18(24)25/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H,24,25)
• InChIKey: JUYSYBITCWOUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-4-(pyrazin-2-yl)phenoxy}acetic acid
• IUPAC传统名: 2-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-4-(pyrazin-2-yl)phenoxyacetic acid
• 别名: {2-[(2,4-dimethyl-3-oxopiperazin-1-yl)methyl]-4-pyrazin-2-ylphenoxy}acetic acid

理论计算性质

JChem

• Acid pKa: 3.1960986
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2225256
• LogD (pH = 7.4): -3.0323184
• Log P: -2.156471
• 摩尔折射率: 97.824 cm^3
• 极化性: 39.254837 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.04
• LOG S: -3.18
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6