4-[4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase编号: 532339
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: N1(C(CN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H31FN2O2/c1-25(2,30)13-11-20-3-5-21(6-4-20)17-27-14-15-28(24(19-27)12-16-29)18-22-7-9-23(26)10-8-22/h3-10,24,29-30H,12,14-19H2,1-2H3
• InChIKey: TZJJEOZLNGQEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-[4-({4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.713279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9339688
• LogD (pH = 7.4): 2.7042816
• Log P: 3.462208
• 摩尔折射率: 117.8125 cm^3
• 极化性: 45.961746 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.4
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 8