1-(4-fluorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine

• ChemBase ID: 571567
• Molecular Formular: C17H20FN5O
• Molecular Mass: 329.3720032
• Monoisotopic Mass: 329.16518851
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H20FN5O/c18-12-1-3-13(4-2-12)22-7-9-23(10-8-22)17(24)16-15-14(5-6-19-16)20-11-21-15/h1-4,11,16,19H,5-10H2,(H,20,21)
• InChIKey: MWZDGNJLXZVWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine
• IUPAC Traditional name: 1-(4-fluorophenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine
• Synonyms: 4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888797
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5278363
• LogD (pH = 7.4): 0.6356277
• Log P: 0.74145395
• Molar Refractivity: 89.3968 cm^3
• Polarizability: 33.496883 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.39
• LOG S: -2.58
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2