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

• ChemBase编号: 428810
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2ccc(C#CCCO)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C24H29FN2O2/c25-24-7-2-1-6-22(24)18-27-14-13-26(19-23(27)12-16-29)17-21-10-8-20(9-11-21)5-3-4-15-28/h1-2,6-11,23,28-29H,4,12-19H2
• InChIKey: ODKXDQBWEVHJEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42827
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6480735
• LogD (pH = 7.4): 2.4041731
• Log P: 3.0537174
• 摩尔折射率: 113.5105 cm^3
• 极化性: 44.119526 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -2.17
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 9