3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyridazine

• ChemBase ID: 496672
• Molecular Formular: C16H17FN4O
• Molecular Mass: 300.3307832
• Monoisotopic Mass: 300.1386394
• SMILES: C(=O)(N1CCN(Cc2cc(F)ccc2)CC1)c1nnccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cccnn1
• InChI: InChI=1S/C16H17FN4O/c17-14-4-1-3-13(11-14)12-20-7-9-21(10-8-20)16(22)15-5-2-6-18-19-15/h1-6,11H,7-10,12H2
• InChIKey: XHBDGAUDRVMDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyridazine
• IUPAC Traditional name: 3-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}pyridazine
• Synonyms: 3-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55963784
• LogD (pH = 7.4): 1.1572226
• Log P: 1.1739408
• Molar Refractivity: 83.1433 cm^3
• Polarizability: 30.660585 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.11
• LOG S: -2.61
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3