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

• ChemBase编号: 829554
• 分子式: C23H26FN3OS
• 平均质量: 411.5354432
• 单一同位素质量: 411.17806169
• SMILES: n1c(csc1CN1CC(N(Cc2c(F)cccc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H26FN3OS/c24-21-9-5-4-8-19(21)14-27-12-11-26(15-20(27)10-13-28)16-23-25-22(17-29-23)18-6-2-1-3-7-18/h1-9,17,20,28H,10-16H2
• InChIKey: XKLPVJCYQXRWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluorobenzyl)-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]-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): 2.1919727
• LogD (pH = 7.4): 3.6379623
• Log P: 3.823597
• 摩尔折射率: 115.6073 cm^3
• 极化性: 45.969273 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.36
• LOG S: -2.97
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7