6-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 761579
• Molecular Formular: C18H19F2N3O2
• Molecular Mass: 347.3591664
• Monoisotopic Mass: 347.1445333
• SMILES: c1(n[nH]c(=O)cc1)C(=O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C18H19F2N3O2/c19-14-6-5-13(15(20)10-14)4-3-12-2-1-9-23(11-12)18(25)16-7-8-17(24)22-21-16/h5-8,10,12H,1-4,9,11H2,(H,22,24)
• InChIKey: UPXJTLIAAIEPFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 6-{3-[2-(2,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-2H-pyridazin-3-one
• Synonyms: 6-({3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}carbonyl)-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696437
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8267655
• LogD (pH = 7.4): 2.8248513
• Log P: 2.82679
• Molar Refractivity: 90.1913 cm^3
• Polarizability: 33.229942 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.89
• LOG S: -5.42
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4