4-(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 528089
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: n1c(nccc1C1CCN(Cc2c(OC(F)(F)F)cccc2)CC1)N
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H19F3N4O/c18-17(19,20)25-15-4-2-1-3-13(15)11-24-9-6-12(7-10-24)14-5-8-22-16(21)23-14/h1-5,8,12H,6-7,9-11H2,(H2,21,22,23)
• InChIKey: MYUVNLSQFYXIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1-{[2-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)pyrimidin-2-amine
• 别名: 4-{1-[2-(trifluoromethoxy)benzyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7721559
• LogD (pH = 7.4): 3.373051
• Log P: 3.6731763
• 摩尔折射率: 85.3694 cm^3
• 极化性: 32.806957 Å^3
• 极化表面积: 64.27 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: 2.35
• LOG S: -2.77
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5