1-[(4R,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazine

• ChemBase编号: 3764
• 分子式: C30H32Cl2N4O3
• 平均质量: 567.50608
• 单一同位素质量: 566.18514626
• SMILES: COc1ccc(c(OC(C)C)c1)C1=N[C@@H]([C@H](N1C(=O)N1CCNCC1)c1ccc(Cl)cc1)c1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(c(c1)OC(C)C)C1=N[C@@H]([C@H](N1C(=O)N1CCNCC1)c1ccc(cc1)Cl)c1ccc(cc1)Cl
• InChI: InChI=1S/C30H32Cl2N4O3/c1-19(2)39-26-18-24(38-3)12-13-25(26)29-34-27(20-4-8-22(31)9-5-20)28(21-6-10-23(32)11-7-21)36(29)30(37)35-16-14-33-15-17-35/h4-13,18-19,27-28,33H,14-17H2,1-3H3/t27-,28-/m1/s1
• InChIKey: ZXIPEZDMQNYFOO-VSGBNLITSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4R,5R)-4,5-bis(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazole-1-carbonyl]piperazine
• IUPAC传统名: 1-[(4R,5R)-4,5-bis(4-chlorophenyl)-2-(2-isopropoxy-4-methoxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazine
• 别名: Cis-[4,5-Bis-(4-Chlorophenyl)-2-(2-Isopropoxy-4-Methoxyphenyl)-4,5-Dihyd Roimidazol-1-Yl]-Piperazin-1-Yl-Methanone

登记号

• PubChem SID: 160967202; 46505482
• PubChem CID: 46936901

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.634821
• LogD (pH = 7.4): 5.355503
• Log P: 5.9134717
• 摩尔折射率: 154.0783 cm^3
• 极化性: 59.821724 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.19
• LOG S: -5.78
• 溶解度: 9.43e-04 g/l

详细说明

DrugBank - DB04144

Drug information: experimental