3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridazine

• ChemBase ID: 788663
• Molecular Formular: C18H20FN3O
• Molecular Mass: 313.3693032
• Monoisotopic Mass: 313.1590405
• SMILES: N1(C(=O)c2nnccc2)CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cccnn1
• InChI: InChI=1S/C18H20FN3O/c19-16-9-7-14(8-10-16)5-6-15-3-2-12-22(13-15)18(23)17-4-1-11-20-21-17/h1,4,7-11,15H,2-3,5-6,12-13H2
• InChIKey: XRJNECKKBWOTQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridazine
• IUPAC Traditional name: 3-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}pyridazine
• Synonyms: 3-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8406267
• LogD (pH = 7.4): 2.8406284
• Log P: 2.8406284
• Molar Refractivity: 88.3912 cm^3
• Polarizability: 32.730442 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -3.12
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4