1-[(3-methoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 518531
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-22-11-15(10-21-22)9-20-19(25)16-6-7-18(24)23(13-16)12-14-4-3-5-17(8-14)26-2/h3-5,8,10-11,16H,6-7,9,12-13H2,1-2H3,(H,20,25)
• InChIKey: GVAAWJDJIQNVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(3-methoxybenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6030751
• LogD (pH = 7.4): 0.60315484
• Log P: 0.6031559
• Molar Refractivity: 109.1522 cm^3
• Polarizability: 37.44368 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.93
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5