2-[1-(2-methylpropyl)-4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 784768
• 分子式: C18H29F3N4O
• 平均质量: 374.4442696
• 单一同位素质量: 374.22934623
• SMILES: n1c(nc(cc1N1CC(N(CC1)CC(C)C)CCO)C(C)C)C(F)(F)F
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H29F3N4O/c1-12(2)10-24-6-7-25(11-14(24)5-8-26)16-9-15(13(3)4)22-17(23-16)18(19,20)21/h9,12-14,26H,5-8,10-11H2,1-4H3
• InChIKey: HBCZTODCHCKDER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-{4-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{1-isobutyl-4-[6-isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5720483
• LogD (pH = 7.4): 3.3633492
• Log P: 4.3276267
• 摩尔折射率: 97.5141 cm^3
• 极化性: 36.02505 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.03
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7