N-[2-(4-methoxyphenyl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 594767
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C24H28N4O2/c1-27-15-18(14-25-27)16-28-13-5-6-20(17-28)24(29)26-23-8-4-3-7-22(23)19-9-11-21(30-2)12-10-19/h3-4,7-12,14-15,20H,5-6,13,16-17H2,1-2H3,(H,26,29)
• InChIKey: SHXZBFQZOYUPKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-3-carboxamide
• Synonyms: N-(4'-methoxy-2-biphenylyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.338068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6688871
• LogD (pH = 7.4): 2.4290333
• Log P: 3.4953768
• Molar Refractivity: 131.6087 cm^3
• Polarizability: 46.85867 Å^3
• Polar Surface Area: 59.39 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: 2.73
• LOG S: -4.48
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5