6-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carboxylic acid

• ChemBase编号: 626122
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1c(C(=O)O)cncc1N1CCN(CC1)C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCN(CC1)c1cncc(n1)C(=O)O
• InChI: InChI=1S/C19H22N4O3/c1-26-17-7-3-2-5-15(17)6-4-8-22-9-11-23(12-10-22)18-14-20-13-16(21-18)19(24)25/h2-7,13-14H,8-12H2,1H3,(H,24,25)/b6-4+
• InChIKey: KYOGFENGDLHIAA-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carboxylic acid
• IUPAC传统名: 6-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carboxylic acid
• 别名: 6-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-1-yl}pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.067421
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.1104158
• LogD (pH = 7.4): -0.65874153
• Log P: -0.12704459
• 摩尔折射率: 100.815 cm^3
• 极化性: 37.652275 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.18
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6