1-(cyclohexylmethyl)-6-oxo-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase ID: 549056
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n3nccc3)cccc2)C1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C23H30N4O2/c28-22-12-11-20(17-26(22)16-18-7-2-1-3-8-18)23(29)24-15-19-9-4-5-10-21(19)27-14-6-13-25-27/h4-6,9-10,13-14,18,20H,1-3,7-8,11-12,15-17H2,(H,24,29)
• InChIKey: LUPSJNMNPGEPDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclohexylmethyl)-6-oxo-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC Traditional name: 1-(cyclohexylmethyl)-6-oxo-N-{[2-(pyrazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
• Synonyms: 1-(cyclohexylmethyl)-6-oxo-N-[2-(1H-pyrazol-1-yl)benzyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.551801
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8085387
• LogD (pH = 7.4): 2.808595
• Log P: 2.8085957
• Molar Refractivity: 113.2797 cm^3
• Polarizability: 44.14314 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.41
• LOG S: -4.45
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6