2-(4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 783705
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(N2CCN(Cc3ccc(OC(C(=O)O)C)cc3)CC2)nc(cnc1C)C
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1)CN1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-12-21-15(2)19(22-14)24-10-8-23(9-11-24)13-17-4-6-18(7-5-17)27-16(3)20(25)26/h4-7,12,16H,8-11,13H2,1-3H3,(H,25,26)
• InChIKey: YOJQGCQQILJFJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• IUPAC传统名: 2-(4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}phenoxy)propanoic acid
• 别名: 2-(4-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}phenoxy)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.2646277
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7502754
• LogD (pH = 7.4): -1.0623983
• Log P: -0.7498228
• 摩尔折射率: 103.3737 cm^3
• 极化性: 39.523666 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: 2.2
• LOG S: -5.85
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6