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

• ChemBase编号: 448911
• 分子式: C24H28FN3OS
• 平均质量: 425.5620232
• 单一同位素质量: 425.19371175
• SMILES: n1c(csc1CN1CC(N(CCc2ccccc2)CC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3OS/c25-21-8-6-20(7-9-21)23-18-30-24(26-23)17-27-13-14-28(22(16-27)11-15-29)12-10-19-4-2-1-3-5-19/h1-9,18,22,29H,10-17H2
• InChIKey: HDLXGJPWWXCULE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6432306
• LogD (pH = 7.4): 3.4077249
• Log P: 4.112258
• 摩尔折射率: 120.3623 cm^3
• 极化性: 47.73702 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.68
• LOG S: -3.98
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 8