2-chloro-4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol

• ChemBase编号: 379553
• 分子式: C20H24ClFN2O2
• 平均质量: 378.8681632
• 单一同位素质量: 378.15103392
• SMILES: N1(C(CN(Cc2cc(c(cc2)O)Cl)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C20H24ClFN2O2/c21-19-11-16(3-6-20(19)26)12-23-8-9-24(18(14-23)7-10-25)13-15-1-4-17(22)5-2-15/h1-6,11,18,25-26H,7-10,12-14H2
• InChIKey: CSNOJQNUJMNTHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• IUPAC传统名: 2-chloro-4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenol
• 别名: 2-chloro-4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.114375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2346127
• LogD (pH = 7.4): 2.812635
• Log P: 2.8712022
• 摩尔折射率: 103.0934 cm^3
• 极化性: 39.74295 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -1.74
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6