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

• ChemBase编号: 526599
• 分子式: C21H30FN3OS
• 平均质量: 391.5458032
• 单一同位素质量: 391.20936182
• SMILES: n1c(csc1CN1CC(N(CC(C)(C)C)CC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3OS/c1-21(2,3)15-25-10-9-24(12-18(25)8-11-26)13-20-23-19(14-27-20)16-4-6-17(22)7-5-16/h4-7,14,18,26H,8-13,15H2,1-3H3
• InChIKey: GOUYUKOYEGKQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(2,2-dimethylpropyl)-4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-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): 1.0004826
• LogD (pH = 7.4): 2.7721593
• Log P: 3.721428
• 摩尔折射率: 109.137 cm^3
• 极化性: 43.738846 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: 4.54
• LOG S: -2.83
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7