1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase ID: 832747
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: C(=O)(Nc1nnc(cc1)C)c1ccc(CN2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-4-9-17(23-22-13)21-19(26)15-7-5-14(6-8-15)11-24-10-2-3-16(12-24)18(20)25/h4-9,16H,2-3,10-12H2,1H3,(H2,20,25)(H,21,23,26)
• InChIKey: WDHIVISZJDTEKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-({4-[(6-methylpyridazin-3-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• Synonyms: 1-(4-{[(6-methylpyridazin-3-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.169955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1633852
• LogD (pH = 7.4): -0.5075046
• Log P: 0.9569882
• Molar Refractivity: 102.7957 cm^3
• Polarizability: 37.819386 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.02
• LOG S: -2.65
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 5