2-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine

• ChemBase ID: 794368
• Molecular Formular: C21H21FN4O
• Molecular Mass: 364.4160432
• Monoisotopic Mass: 364.16993953
• SMILES: n1(ncc(c1)CN1CC(C(=O)c2ncccc2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C21H21FN4O/c22-18-6-8-19(9-7-18)26-14-16(12-24-26)13-25-11-3-4-17(15-25)21(27)20-5-1-2-10-23-20/h1-2,5-10,12,14,17H,3-4,11,13,15H2
• InChIKey: KYGSBSPNOHWWDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• IUPAC Traditional name: 2-(1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperidine-3-carbonyl)pyridine
• Synonyms: (1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)(pyridin-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3834505
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3924521
• LogD (pH = 7.4): 2.9898431
• Log P: 3.294598
• Molar Refractivity: 102.6949 cm^3
• Polarizability: 39.492355 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -3.31
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5