2-{2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-(4-fluorophenyl)phenoxy}acetic acid

• ChemBase编号: 678889
• 分子式: C21H25FN2O3
• 平均质量: 372.4332032
• 单一同位素质量: 372.18492089
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)O)CN1CC(N(CC1)C)C
• Canonical SMILES: OC(=O)COc1ccc(cc1CN1CCN(C(C1)C)C)c1ccc(cc1)F
• InChI: InChI=1S/C21H25FN2O3/c1-15-12-24(10-9-23(15)2)13-18-11-17(16-3-6-19(22)7-4-16)5-8-20(18)27-14-21(25)26/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,25,26)
• InChIKey: UNVZVIGCXITPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-(4-fluorophenyl)phenoxy}acetic acid
• IUPAC传统名: 2-[(3,4-dimethylpiperazin-1-yl)methyl]-4-(4-fluorophenyl)phenoxyacetic acid
• 别名: ({3-[(3,4-dimethylpiperazin-1-yl)methyl]-4'-fluorobiphenyl-4-yl}oxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4609265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.55585533
• LogD (pH = 7.4): 0.5287217
• Log P: 0.55730355
• 摩尔折射率: 102.97 cm^3
• 极化性: 40.99545 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -5.8
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6