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

• ChemBase ID: 410816
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)Cn1nccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cn1cccn1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H26N4O2/c1-18-4-2-5-21(16-18)19-6-8-22(9-7-19)26-24(30)20-10-14-27(15-11-20)23(29)17-28-13-3-12-25-28/h2-9,12-13,16,20H,10-11,14-15,17H2,1H3,(H,26,30)
• InChIKey: AOMRRLYEEXGAFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993863
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1874456
• LogD (pH = 7.4): 3.1875565
• Log P: 3.187558
• Molar Refractivity: 129.4982 cm^3
• Polarizability: 45.857048 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: 2.93
• LOG S: -5.8
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5