1-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 521195
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: C(=O)(C1CN(Cc2[nH]nc(c2)C)CCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: Cc1cccc(c1)c1cccc(c1)NC(=O)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C24H28N4O/c1-17-6-3-7-19(12-17)20-8-4-10-22(14-20)25-24(29)21-9-5-11-28(15-21)16-23-13-18(2)26-27-23/h3-4,6-8,10,12-14,21H,5,9,11,15-16H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: LMCYEGSOYNQVMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methyl-1H-pyrazol-5-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[(5-methyl-2H-pyrazol-3-yl)methyl]-N-[3-(3-methylphenyl)phenyl]piperidine-3-carboxamide
• Synonyms: N-(3'-methyl-3-biphenylyl)-1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 4.57
• LOG S: -5.63
• Polar Surface Area: 61.02 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.767342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7485862
• LogD (pH = 7.4): 3.494262
• Log P: 4.094165
• Molar Refractivity: 119.4397 cm^3
• Polarizability: 46.13467 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5