2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 383689
• 分子式: C18H22ClFN2OS
• 平均质量: 368.8964832
• 单一同位素质量: 368.11254023
• SMILES: c1(CN2CC(N(Cc3sccc3)CC2)CCO)c(F)cccc1Cl
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H22ClFN2OS/c19-17-4-1-5-18(20)16(17)13-21-7-8-22(14(11-21)6-9-23)12-15-3-2-10-24-15/h1-5,10,14,23H,6-9,11-13H2
• InChIKey: UQSZDWNIKYGLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-chloro-6-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2-chloro-6-fluorobenzyl)-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1689715
• LogD (pH = 7.4): 2.9250062
• Log P: 3.575488
• 摩尔折射率: 98.0024 cm^3
• 极化性: 37.796783 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -2.23
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6