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

• ChemBase编号: 706593
• 分子式: C17H22FN3OS
• 平均质量: 335.4394832
• 单一同位素质量: 335.14676156
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2nccs2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1nccs1
• InChI: InChI=1S/C17H22FN3OS/c18-16-4-2-1-3-14(16)11-21-8-7-20(12-15(21)5-9-22)13-17-19-6-10-23-17/h1-4,6,10,15,22H,5,7-9,11-13H2
• InChIKey: YOABPWHFKKVZCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-(1,3-thiazol-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(1,3-thiazol-2-ylmethyl)-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): 0.36194697
• LogD (pH = 7.4): 1.6674137
• Log P: 1.7905213
• 摩尔折射率: 90.8431 cm^3
• 极化性: 35.038555 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -0.52
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6