2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 432499
• 分子式: C21H26ClFN2O2
• 平均质量: 392.8947432
• 单一同位素质量: 392.16668398
• SMILES: N1(C(CN(Cc2c(cc(cc2)F)Cl)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C21H26ClFN2O2/c1-27-20-4-2-3-16(11-20)13-25-9-8-24(15-19(25)7-10-26)14-17-5-6-18(23)12-21(17)22/h2-6,11-12,19,26H,7-10,13-15H2,1H3
• InChIKey: PMRCFZUVGBZITG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-4-fluorophenyl)methyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-4-fluorobenzyl)-1-(3-methoxybenzyl)-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): 1.2374923
• LogD (pH = 7.4): 2.9660604
• Log P: 3.5049355
• 摩尔折射率: 107.5757 cm^3
• 极化性: 41.63975 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: 4.55
• LOG S: -2.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6