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

• ChemBase编号: 794480
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(c2ccncc2)CCN(Cc2cc(c(OC(C(=O)O)C)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC(C(=O)O)C)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H25N3O4/c1-15(20(24)25)27-18-4-3-16(13-19(18)26-2)14-22-9-11-23(12-10-22)17-5-7-21-8-6-17/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,25)
• InChIKey: UTANTFWWWGZAPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.076393
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.61393607
• LogD (pH = 7.4): 0.75088483
• Log P: 0.8193241
• 摩尔折射率: 102.4973 cm^3
• 极化性: 39.40416 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.35
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 7