4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)benzoic acid

• ChemBase编号: 164506
• 分子式: C26H31ClN2O2
• 平均质量: 438.98954
• 单一同位素质量: 438.20740592
• SMILES: c1cc(ccc1Cl)C1=C(CC(CC1)(C)C)CN1CCN(CC1)c1ccc(cc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)C1=C(CN2CCN(CC2)c2ccc(cc2)C(=O)O)CC(CC1)(C)C
• InChI: InChI=1S/C26H31ClN2O2/c1-26(2)12-11-24(19-3-7-22(27)8-4-19)21(17-26)18-28-13-15-29(16-14-28)23-9-5-20(6-10-23)25(30)31/h3-10H,11-18H2,1-2H3,(H,30,31)
• InChIKey: JBZBOOYFIKNESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)benzoic acid
• IUPAC传统名: 4-(4-{[2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-en-1-yl]methyl}piperazin-1-yl)benzoic acid
• 别名: A 803467; 5-(4-Chlorophenyl)-N-(3,5-dimethoxyphenyl)-2-furancarboxamide; 4-[4-[[2-(4-Chlorophenyl)-5,5-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]benzoic Acid; 4-(4-((4'-Chloro-4,4-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid

登记号

• CAS号: 944261-79-4; 1044598-91-5
• MDL号: MFCD16251302
• PubChem SID: 162258641
• PubChem CID: 25058455

理论计算性质

• Acid pKa: 4.5346828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3563466
• LogD (pH = 7.4): 3.3582478
• Log P: 3.3805048
• 摩尔折射率: 128.5164 cm^3
• 极化性: 49.086704 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: DMSO; Ethanol; Methanol
• 外观: Pale Pink Solid; White Solid
• 熔点: 128-130°C; 191-193°C

安全信息

• 保存条件: Refrigerator

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - C377880

Intermediate in the production of cell death regulators and apoptosis promoters.

Toronto Research Chemicals - C377840

A selective NaV1.8 sodium channel blocker, reduces behavioral measures of chronic pain. Analgesic.

参考文献

• Park, C., et al.: J. Med. Chem., 51, 6902 (2008)
• Olah, Z., et al.: J. Biol. Chem., 276, 11021 (2001)
• Akada, Y., et al.: Eur. J. Pharmacol., 536, 248 (2001)
• Joshi, S., et al.: Pain, 123, 75 (2001)
• McGaraughty, S., et al.: J. Pharmacol. Exp. Ther., 324, 1204 (2001)