2-[1-(cyclohexylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 339620
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: c1(N2CC(N(CC3CCCCC3)CC2)CCO)nc(C(F)(F)F)ccn1
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c19-18(20,21)16-6-8-22-17(23-16)25-10-9-24(15(13-25)7-11-26)12-14-4-2-1-3-5-14/h6,8,14-15,26H,1-5,7,9-13H2
• InChIKey: YFBIMPWYBCLZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[4-(trifluoromethyl)-2-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5354145
• LogD (pH = 7.4): 2.26604
• Log P: 3.4912918
• 摩尔折射率: 95.3216 cm^3
• 极化性: 35.39323 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.33
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6