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

• ChemBase ID: 431197
• Molecular Formular: C18H23FN4O2
• Molecular Mass: 346.3992232
• Monoisotopic Mass: 346.18050422
• SMILES: N1=C(C(=O)NC2CN(Cc3c(F)cccc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C18H23FN4O2/c1-22-17(24)9-8-16(21-22)18(25)20-14-6-4-10-23(12-14)11-13-5-2-3-7-15(13)19/h2-3,5,7,14H,4,6,8-12H2,1H3,(H,20,25)
• InChIKey: VPBLYSMNTWFSAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methyl-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxamide
• Synonyms: N-[1-(2-fluorobenzyl)-3-piperidinyl]-1-methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.453846
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15029281
• LogD (pH = 7.4): 1.3255543
• Log P: 1.5290881
• Molar Refractivity: 92.8372 cm^3
• Polarizability: 35.33503 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.69
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 4