2-{1-[(2-fluorophenyl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 440111
• 分子式: C23H26FN3OS
• 平均质量: 411.5354432
• 单一同位素质量: 411.17806169
• SMILES: c1(ncc(s1)CN1CC(N(Cc2c(F)cccc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C23H26FN3OS/c24-22-9-5-4-8-19(22)15-27-12-11-26(16-20(27)10-13-28)17-21-14-25-23(29-21)18-6-2-1-3-7-18/h1-9,14,20,28H,10-13,15-17H2
• InChIKey: VPOAUROSANFTSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluorobenzyl)-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -2.89
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.75421
• LogD (pH = 7.4): 3.4403195
• Log P: 3.8745644
• 摩尔折射率: 126.4018 cm^3
• 极化性: 45.29362 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 4