2-{1-[(2-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 399629
• 分子式: C19H25FN2OS
• 平均质量: 348.4780032
• 单一同位素质量: 348.16716265
• SMILES: N1(Cc2c(F)cccc2)C(CN(Cc2sc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1ccc(s1)C
• InChI: InChI=1S/C19H25FN2OS/c1-15-6-7-18(24-15)14-21-9-10-22(17(13-21)8-11-23)12-16-4-2-3-5-19(16)20/h2-7,17,23H,8-14H2,1H3
• InChIKey: RGWREWKPOFHULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluorobenzyl)-4-[(5-methyl-2-thienyl)methyl]-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): 0.98665977
• LogD (pH = 7.4): 2.7609582
• Log P: 3.617304
• 摩尔折射率: 98.2539 cm^3
• 极化性: 37.657696 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: 4.06
• LOG S: -1.63
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6