2-{1-[(4-fluorophenyl)methyl]-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 535733
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C24H29FN4O/c1-19-15-23(29-11-2-10-26-29)8-5-21(19)17-27-12-13-28(24(18-27)9-14-30)16-20-3-6-22(25)7-4-20/h2-8,10-11,15,24,30H,9,12-14,16-18H2,1H3
• InChIKey: QKGQLIQDIGCLKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-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): 0.80997807
• LogD (pH = 7.4): 2.5672019
• Log P: 3.6578019
• 摩尔折射率: 119.7106 cm^3
• 极化性: 46.08746 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -3.4
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7