2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 759631
• 分子式: C16H15F3N4O
• 平均质量: 336.3117096
• 单一同位素质量: 336.11979578
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CC(C(=O)c2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O/c17-16(18,19)13-5-7-21-15(22-13)23-8-2-4-12(10-23)14(24)11-3-1-6-20-9-11/h1,3,5-7,9,12H,2,4,8,10H2
• InChIKey: YQGDJOTZWKGXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[3-(pyridine-3-carbonyl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• 别名: pyridin-3-yl{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.7023
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8579013
• LogD (pH = 7.4): 2.865748
• Log P: 2.8658488
• 摩尔折射率: 82.5867 cm^3
• 极化性: 29.911531 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.11
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4