4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)benzoic acid

• ChemBase编号: 164096
• 分子式: C24H23ClN2O2
• 平均质量: 406.90462
• 单一同位素质量: 406.14480567
• SMILES: c1cc(ccc1c1c(cccc1)CN1CCN(CC1)c1ccc(cc1)C(=O)O)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C24H23ClN2O2/c25-21-9-5-18(6-10-21)23-4-2-1-3-20(23)17-26-13-15-27(16-14-26)22-11-7-19(8-12-22)24(28)29/h1-12H,13-17H2,(H,28,29)
• InChIKey: FSHGEKXJPYDBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)benzoic acid
• IUPAC传统名: 4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1-yl)benzoic acid
• 别名: 4-[4-[(4'-Chloro[1,1'-biphenyl]-2-yl)methyl]-1-piperazinyl]benzoic Acid; 4-[4-(4'-Chlorobiphenyl-2-ylmethyl)piperazin-1-yl]benzoic Acid

登记号

• CAS号: 916204-05-2
• PubChem SID: 162258231
• PubChem CID: 53434985

理论计算性质

• Acid pKa: 4.5221086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.826418
• LogD (pH = 7.4): 2.8375318
• Log P: 2.8516386
• 摩尔折射率: 118.3465 cm^3
• 极化性: 46.210194 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dimethylformamide; DMSO; Methanol
• 外观: Off-White Solid
• 熔点: >224°C (dec.)

详细说明

Toronto Research Chemicals - C364560

Intermediate in the production of ABT 737

参考文献

• Park, C., et al.: J. Med. Chem., 51, 6902 (2008)