2-(2-{[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl}phenoxy)propanoic acid

• ChemBase编号: 525698
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(N2CCN(Cc3c(OC(C(=O)O)C)cccc3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)Cc1ccccc1OC(C(=O)O)C
• InChI: InChI=1S/C19H24N4O4/c1-14(18(24)25)27-16-6-4-3-5-15(16)13-22-9-11-23(12-10-22)19-20-8-7-17(21-19)26-2/h3-8,14H,9-13H2,1-2H3,(H,24,25)
• InChIKey: RYIVPJCAZDQOGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8603973
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.09876312
• LogD (pH = 7.4): -0.3635214
• Log P: 0.09021312
• 摩尔折射率: 101.578 cm^3
• 极化性: 38.54058 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.79
• LOG S: -6.37
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 7