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

• ChemBase编号: 341311
• 分子式: C20H23F3N2O
• 平均质量: 364.4046296
• 单一同位素质量: 364.17624803
• SMILES: N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccc(c1)F
• InChI: InChI=1S/C20H23F3N2O/c21-17-3-1-2-15(10-17)12-24-7-8-25(18(14-24)6-9-26)13-16-4-5-19(22)20(23)11-16/h1-5,10-11,18,26H,6-9,12-14H2
• InChIKey: UQTAXTASVXTCQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(3-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): 1.3464764
• LogD (pH = 7.4): 2.9864142
• Log P: 3.3439658
• 摩尔折射率: 96.7405 cm^3
• 极化性: 36.59921 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: 4.13
• LOG S: -2.03
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6