1-(3-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 526938
• 分子式: C14H19F3N4O
• 平均质量: 316.3220696
• 单一同位素质量: 316.15109591
• SMILES: N1(C(=O)C)CC(Nc2nc(ccn2)CCC(F)(F)F)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)Nc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c1-10(22)21-8-2-3-12(9-21)20-13-18-7-5-11(19-13)4-6-14(15,16)17/h5,7,12H,2-4,6,8-9H2,1H3,(H,18,19,20)
• InChIKey: IZVPSVCVACPAAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetylpiperidin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.787493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.364771
• LogD (pH = 7.4): 1.3788564
• Log P: 1.3790393
• 摩尔折射率: 76.9663 cm^3
• 极化性: 27.882923 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.62
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4