4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidin-2-amine

• ChemBase编号: 795427
• 分子式: C17H17F3N4O
• 平均质量: 350.3382896
• 单一同位素质量: 350.13544584
• SMILES: n1c(N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)ccnc1N
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N4O/c18-17(19,20)13-5-3-11(4-6-13)15(25)12-2-1-9-24(10-12)14-7-8-22-16(21)23-14/h3-8,12H,1-2,9-10H2,(H2,21,22,23)
• InChIKey: PDMVZSSNSSHCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrimidin-2-amine
• 别名: [1-(2-aminopyrimidin-4-yl)piperidin-3-yl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.11482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0958624
• LogD (pH = 7.4): 3.1195598
• Log P: 3.4632025
• 摩尔折射率: 90.1295 cm^3
• 极化性: 31.895132 Å^3
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.34
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 3