2-{4-[(3-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 725702
• 分子式: C20H24F2N2O
• 平均质量: 346.4141664
• 单一同位素质量: 346.18566984
• SMILES: N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccc(c1)F
• InChI: InChI=1S/C20H24F2N2O/c21-18-6-4-16(5-7-18)14-24-10-9-23(15-20(24)8-11-25)13-17-2-1-3-19(22)12-17/h1-7,12,20,25H,8-11,13-15H2
• InChIKey: XXMHDYPCXLGBJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-fluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-(3-fluorobenzyl)-1-(4-fluorobenzyl)-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): 0.939793
• LogD (pH = 7.4): 2.6670284
• Log P: 3.201264
• 摩尔折射率: 96.5241 cm^3
• 极化性: 36.898964 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: -1.71
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6