2-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 836471
• Molecular Formular: C20H23F2N3O2
• Molecular Mass: 375.4123264
• Monoisotopic Mass: 375.17583343
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C20H23F2N3O2/c1-14-4-9-19(26)25(23-14)13-20(27)24-10-2-3-16(12-24)6-5-15-7-8-17(21)18(22)11-15/h4,7-9,11,16H,2-3,5-6,10,12-13H2,1H3
• InChIKey: AKQXFJXLFDOUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(2-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-6-methylpyridazin-3-one
• Synonyms: 2-(2-{3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-6-methyl-3(2H)-pyridazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.612923
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5688553
• LogD (pH = 7.4): 2.5688555
• Log P: 2.5688555
• Molar Refractivity: 99.3777 cm^3
• Polarizability: 36.878983 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -3.76
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5