2-{4-[(4R,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-1-yl}ethan-1-ol

• ChemBase编号: 2585
• 分子式: C31H34Br2N4O4
• 平均质量: 686.43406
• 单一同位素质量: 684.09467959
• SMILES: CCOc1cc(OC)ccc1C1=N[C@@H]([C@H](N1C(=O)N1CCN(CCO)CC1)c1ccc(Br)cc1)c1ccc(Br)cc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)N1[C@H](c2ccc(cc2)Br)[C@H](N=C1c1ccc(cc1OCC)OC)c1ccc(cc1)Br
• InChI: InChI=1S/C31H34Br2N4O4/c1-3-41-27-20-25(40-2)12-13-26(27)30-34-28(21-4-8-23(32)9-5-21)29(22-6-10-24(33)11-7-22)37(30)31(39)36-16-14-35(15-17-36)18-19-38/h4-13,20,28-29,38H,3,14-19H2,1-2H3/t28-,29-/m1/s1
• InChIKey: PVRYEWOXWGDQHA-FQLXRVMXSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4R,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydro-1H-imidazole-1-carbonyl]piperazin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4R,5R)-4,5-bis(4-bromophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-1-yl}ethanol
• 别名: Cis-[4,5-Bis-(4-Bromophenyl)-2-(2-Ethoxy-4-Methoxyphenyl)-4,5-Dihydroimidazol-1-Yl]-[4-(2-Hydroxyethyl)Piperazin-1-Yl]Methanone

登记号

• PubChem SID: 46507913; 160966034
• PubChem CID: 46936514

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.226982
• LogD (pH = 7.4): 5.428612
• Log P: 5.5192585
• 摩尔折射率: 166.8825 cm^3
• 极化性: 64.08883 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.06
• LOG S: -5.1
• 溶解度: 5.47e-03 g/l

详细说明

DrugBank - DB02872

Drug information: experimental