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

• ChemBase编号: 630741
• 分子式: C19H21F4N3O
• 平均质量: 383.3831528
• 单一同位素质量: 383.16207519
• SMILES: c1(N2CC(N(Cc3c(F)cccc3)CC2)CCO)c(C(F)(F)F)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C19H21F4N3O/c20-17-6-2-1-4-14(17)12-25-9-10-26(13-15(25)7-11-27)18-16(19(21,22)23)5-3-8-24-18/h1-6,8,15,27H,7,9-13H2
• InChIKey: YRAWQSFMDCFCEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(2-fluorophenyl)methyl]-4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-(2-fluorobenzyl)-4-[3-(trifluoromethyl)-2-pyridinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.015667
• LogD (pH = 7.4): 3.3532522
• Log P: 3.4798427
• 摩尔折射率: 96.3239 cm^3
• 极化性: 35.243168 Å^3
• 极化表面积: 39.6 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: 3.55
• LOG S: -4.02
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6