N-[3-(3-methylphenyl)phenyl]-1-[2-(1H-pyrazol-1-yl)acetyl]piperidine-3-carboxamide

• ChemBase ID: 843405
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: N1(C(=O)Cn2nccc2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cn1cccn1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H26N4O2/c1-18-6-2-7-19(14-18)20-8-3-10-22(15-20)26-24(30)21-9-4-12-27(16-21)23(29)17-28-13-5-11-25-28/h2-3,5-8,10-11,13-15,21H,4,9,12,16-17H2,1H3,(H,26,30)
• InChIKey: FWWMYZUKZXMMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.343353
• LogD (pH = 7.4): 3.343464
• Log P: 3.3434656
• Molar Refractivity: 129.3442 cm^3
• Polarizability: 45.858162 Å^3
• Polar Surface Area: 67.23 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: 4.11
• LOG S: -5.85
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5