2-{4-[(4-chlorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 313803
• 分子式: C22H29ClN2O2
• 平均质量: 388.93086
• 单一同位素质量: 388.19175586
• SMILES: N1(C(CN(Cc2ccc(Cl)cc2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H29ClN2O2/c1-17-13-19(5-8-22(17)27-2)15-25-11-10-24(16-21(25)9-12-26)14-18-3-6-20(23)7-4-18/h3-8,13,21,26H,9-12,14-16H2,1-2H3
• InChIKey: RIFFVJSEYGGDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-chlorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-chlorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(4-chlorobenzyl)-1-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3551936
• LogD (pH = 7.4): 3.1247923
• Log P: 3.875655
• 摩尔折射率: 112.4005 cm^3
• 极化性: 43.73867 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.91
• LOG S: -2.28
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6