N-(4-fluoro-2-methylphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 606031
• Molecular Formular: C20H23FN4O2
• Molecular Mass: 370.4206232
• Monoisotopic Mass: 370.18050422
• SMILES: N1(C(=O)c2cnncc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1ccnnc1
• InChI: InChI=1S/C20H23FN4O2/c1-14-11-17(21)5-6-18(14)24-19(26)7-4-15-3-2-10-25(13-15)20(27)16-8-9-22-23-12-16/h5-6,8-9,11-12,15H,2-4,7,10,13H2,1H3,(H,24,26)
• InChIKey: ITHZSLBUTFNBFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluoro-2-methylphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(4-fluoro-2-methylphenyl)-3-[1-(pyridazine-4-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(4-fluoro-2-methylphenyl)-3-[1-(pyridazin-4-ylcarbonyl)piperidin-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.948449
• LogD (pH = 7.4): 1.9484555
• Log P: 1.9484556
• Molar Refractivity: 103.6521 cm^3
• Polarizability: 37.63971 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.58
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5