2-{4-[(3,5-difluorophenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 327285
• 分子式: C18H22F2N2OS
• 平均质量: 352.4418864
• 单一同位素质量: 352.14209077
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)F)CC1)CCO)Cc1sccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2OS/c19-15-8-14(9-16(20)10-15)11-21-4-5-22(17(12-21)3-6-23)13-18-2-1-7-24-18/h1-2,7-10,17,23H,3-6,11-13H2
• InChIKey: YSZTZHMVMISJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,5-difluorophenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,5-difluorophenyl)methyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-(3,5-difluorobenzyl)-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): 0.59099615
• LogD (pH = 7.4): 2.360617
• Log P: 3.1141453
• 摩尔折射率: 93.414 cm^3
• 极化性: 35.59592 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: 3.71
• LOG S: -1.7
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6