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

• ChemBase ID: 671667
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1(cn(nc1)C)CN1CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnn(c1)C)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H28N4O/c1-18-6-3-7-20(12-18)21-8-4-10-23(13-21)26-24(29)22-9-5-11-28(17-22)16-19-14-25-27(2)15-19/h3-4,6-8,10,12-15,22H,5,9,11,16-17H2,1-2H3,(H,26,29)
• InChIKey: LQINXYXPGINZGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4301733
• LogD (pH = 7.4): 3.2006834
• Log P: 4.1664696
• Molar Refractivity: 130.1867 cm^3
• Polarizability: 46.13344 Å^3
• Polar Surface Area: 50.16 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: 4.31
• LOG S: -5.58
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5