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

• ChemBase ID: 526938
• Molecular Formular: C14H19F3N4O
• Molecular Mass: 316.3220696
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidin-1-yl)ethanone
• Synonyms: N-(1-acetylpiperidin-3-yl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.787493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.364771
• LogD (pH = 7.4): 1.3788564
• Log P: 1.3790393
• Molar Refractivity: 76.9663 cm^3
• Polarizability: 27.882923 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -2.62
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4