2-{1-[(4-fluorophenyl)methyl]-4-[3-(methylsulfanyl)propyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 659706
• 分子式: C17H27FN2OS
• 平均质量: 326.4724832
• 单一同位素质量: 326.18281271
• SMILES: N1(C(CN(CC1)CCCSC)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCCSC)CCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C17H27FN2OS/c1-22-12-2-8-19-9-10-20(17(14-19)7-11-21)13-15-3-5-16(18)6-4-15/h3-6,17,21H,2,7-14H2,1H3
• InChIKey: WMEYULMZVVQMRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[3-(methylsulfanyl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[3-(methylsulfanyl)propyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[3-(methylthio)propyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.655033
• LogD (pH = 7.4): 1.0621805
• Log P: 2.3423252
• 摩尔折射率: 93.5324 cm^3
• 极化性: 36.23464 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -1.88
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7