N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide

• ChemBase ID: 735485
• Molecular Formular: C19H25FN4O2
• Molecular Mass: 360.4258032
• Monoisotopic Mass: 360.19615428
• SMILES: N1=C(CCC(=O)NC2CN(Cc3c(F)cccc3)CCC2)CCC(=O)N1
• Canonical SMILES: O=C(NC1CCCN(C1)Cc1ccccc1F)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C19H25FN4O2/c20-17-6-2-1-4-14(17)12-24-11-3-5-16(13-24)21-18(25)9-7-15-8-10-19(26)23-22-15/h1-2,4,6,16H,3,5,7-13H2,(H,21,25)(H,23,26)
• InChIKey: SWGLXKNEVWXSCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.884237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6034277
• LogD (pH = 7.4): 0.9278115
• Log P: 1.1706808
• Molar Refractivity: 97.0389 cm^3
• Polarizability: 37.16837 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.26
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 6