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

• ChemBase ID: 601334
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1=C(C(=O)N2CC(CNC(=O)c3occc3)CCC2)CCC(=O)N1C
• Canonical SMILES: O=C1CCC(=NN1C)C(=O)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C17H22N4O4/c1-20-15(22)7-6-13(19-20)17(24)21-8-2-4-12(11-21)10-18-16(23)14-5-3-9-25-14/h3,5,9,12H,2,4,6-8,10-11H2,1H3,(H,18,23)
• InChIKey: DFKVCPJNSKCKOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0257635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.15201706
• LogD (pH = 7.4): -0.152017
• Log P: -0.1520169
• Molar Refractivity: 90.2808 cm^3
• Polarizability: 33.93299 Å^3
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -3.32
• Polar Surface Area: 95.22 Å^2
• Rotatable Bonds: 4