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

• ChemBase编号: 355255
• 分子式: C18H22F2N2OS
• 平均质量: 352.4418864
• 单一同位素质量: 352.14209077
• SMILES: N1(C(CN(Cc2cscc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cscc1
• InChI: InChI=1S/C18H22F2N2OS/c19-17-2-1-14(9-18(17)20)11-22-6-5-21(12-16(22)3-7-23)10-15-4-8-24-13-15/h1-2,4,8-9,13,16,23H,3,5-7,10-12H2
• InChIKey: JVESKBAXKODDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(thiophen-3-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(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): 0.68445635
• LogD (pH = 7.4): 2.4199586
• Log P: 2.981706
• 摩尔折射率: 93.6299 cm^3
• 极化性: 35.59127 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: -1.61
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6