2-{4-[(2,3-difluorophenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 485306
• 分子式: C18H22F2N2OS
• 平均质量: 352.4418864
• 单一同位素质量: 352.14209077
• SMILES: N1(C(CN(Cc2c(c(F)ccc2)F)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H22F2N2OS/c19-17-3-1-2-15(18(17)20)11-21-6-7-22(16(12-21)4-8-23)10-14-5-9-24-13-14/h1-3,5,9,13,16,23H,4,6-8,10-12H2
• InChIKey: XQOKAKHHFVPJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-difluorophenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-difluorophenyl)methyl]-1-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-difluorobenzyl)-1-(3-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): 0.7448811
• LogD (pH = 7.4): 2.4657326
• Log P: 2.981706
• 摩尔折射率: 93.6299 cm^3
• 极化性: 35.59113 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: 3.64
• LOG S: -1.9
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6