6-oxo-1-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 471816
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCCc2c[nH]nc2)C1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C20H26N4O2/c25-19-9-8-18(20(26)21-11-10-17-13-22-23-14-17)15-24(19)12-4-7-16-5-2-1-3-6-16/h1-3,5-6,13-14,18H,4,7-12,15H2,(H,21,26)(H,22,23)
• InChIKey: WBLJQYCQMMKTFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-1-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 6-oxo-1-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 6-oxo-1-(3-phenylpropyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.269706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6589011
• LogD (pH = 7.4): 1.6590403
• Log P: 1.6590421
• Molar Refractivity: 101.584 cm^3
• Polarizability: 38.67538 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.23
• LOG S: -3.47
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 8