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

• ChemBase编号: 738877
• 分子式: C18H23FN2OS
• 平均质量: 334.4514232
• 单一同位素质量: 334.15151259
• SMILES: N1(C(CN(Cc2ccc(F)cc2)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2OS/c19-16-5-3-15(4-6-16)12-20-8-9-21(17(13-20)7-10-22)14-18-2-1-11-23-18/h1-6,11,17,22H,7-10,12-14H2
• InChIKey: UHIOHLDLNBSLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(4-fluorophenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(4-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): 0.32370895
• LogD (pH = 7.4): 2.0980158
• Log P: 2.9714434
• 摩尔折射率: 93.1976 cm^3
• 极化性: 35.898033 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: -1.4
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6