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

• ChemBase编号: 355463
• 分子式: C18H23FN2OS
• 平均质量: 334.4514232
• 单一同位素质量: 334.15151259
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1cccs1
• InChI: InChI=1S/C18H23FN2OS/c19-18-6-2-1-4-15(18)12-21-9-8-20(13-16(21)7-10-22)14-17-5-3-11-23-17/h1-6,11,16,22H,7-10,12-14H2
• InChIKey: RLEHUGSIKMYDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(2-fluorobenzyl)-4-(2-thienylmethyl)-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): 0.51002634
• LogD (pH = 7.4): 2.2736425
• Log P: 2.9714434
• 摩尔折射率: 93.1976 cm^3
• 极化性: 35.89789 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: 3.56
• LOG S: -1.06
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6