N-(4-fluorophenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine

• ChemBase ID: 434159
• Molecular Formular: C17H17FN6O
• Molecular Mass: 340.3548832
• Monoisotopic Mass: 340.14478741
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H17FN6O/c18-12-4-6-13(7-5-12)20-14-3-1-9-23(11-14)16(25)15-21-17-19-8-2-10-24(17)22-15/h2,4-8,10,14,20H,1,3,9,11H2
• InChIKey: QADKWLZLRWWTMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• IUPAC Traditional name: N-(4-fluorophenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-amine
• Synonyms: N-(4-fluorophenyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2124135
• LogD (pH = 7.4): 2.2705662
• Log P: 2.2713604
• Molar Refractivity: 103.848 cm^3
• Polarizability: 33.31267 Å^3
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.42
• Polar Surface Area: 75.42 Å^2
• Rotatable Bonds: 3