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

• ChemBase编号: 367743
• 分子式: C21H30FN3OS
• 平均质量: 391.5458032
• 单一同位素质量: 391.20936182
• SMILES: n1c(csc1CN1CC(N(CCC(C)C)CC1)CCO)c1ccc(cc1)F
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1scc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3OS/c1-16(2)7-9-25-11-10-24(13-19(25)8-12-26)14-21-23-20(15-27-21)17-3-5-18(22)6-4-17/h3-6,15-16,19,26H,7-14H2,1-2H3
• InChIKey: HIQFZJIVNAEVQP-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-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• LogD (pH = 5.5): 0.8246362
• LogD (pH = 7.4): 2.5739055
• Log P: 3.710042
• 摩尔折射率: 109.4169 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: 8
• 里宾斯基五规则: true
• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 4.67
• LOG S: -3.24
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1