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

• ChemBase ID: 817491
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C17H16FN5O/c18-13-6-3-5-12(11-13)14-7-1-2-9-22(14)16(24)15-20-17-19-8-4-10-23(17)21-15/h3-6,8,10-11,14H,1-2,7,9H2
• InChIKey: BNDMWEFMOJFVOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC Traditional name: 2-(3-fluorophenyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• Synonyms: 2-{[2-(3-fluorophenyl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0661001
• LogD (pH = 7.4): 3.0661001
• Log P: 3.0661001
• Molar Refractivity: 98.7788 cm^3
• Polarizability: 32.147747 Å^3
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.36
• LOG S: -2.73
• Polar Surface Area: 63.39 Å^2
• Rotatable Bonds: 2