2-{1-cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 330374
• 分子式: C18H27F3N4O
• 平均质量: 372.4283896
• 单一同位素质量: 372.21369616
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1CC(N(CC1)C1CCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C18H27F3N4O/c1-12-13(2)22-17(18(19,20)21)23-16(12)24-8-9-25(14-5-3-4-6-14)15(11-24)7-10-26/h14-15,26H,3-11H2,1-2H3
• InChIKey: DZKGAMNOPDMDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-cyclopentyl-4-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8858667
• LogD (pH = 7.4): 2.6750102
• Log P: 3.6941707
• 摩尔折射率: 96.0229 cm^3
• 极化性: 35.25014 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.73
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 5