1-(2-phenylethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase ID: 724752
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: C(=O)(C1N(CCc2ccccc2)CCCC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(C1CCCCN1CCc1ccccc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H26N4O/c28-23(25-20-10-12-21(13-11-20)27-17-6-15-24-27)22-9-4-5-16-26(22)18-14-19-7-2-1-3-8-19/h1-3,6-8,10-13,15,17,22H,4-5,9,14,16,18H2,(H,25,28)
• InChIKey: OXOYWRAIJPZUFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC Traditional name: 1-(2-phenylethyl)-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• Synonyms: 1-(2-phenylethyl)-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8700871
• LogD (pH = 7.4): 3.6241062
• Log P: 4.26373
• Molar Refractivity: 113.9666 cm^3
• Polarizability: 43.678886 Å^3
• Polar Surface Area: 50.16 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: 4.82
• LOG S: -5.29
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6