1-(3-phenylpropyl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 448225
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: n1(nccc1)c1ccc(NC(=O)C2CCN(CC2)CCCc2ccccc2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)CCCc1ccccc1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H28N4O/c29-24(26-22-9-11-23(12-10-22)28-17-5-15-25-28)21-13-18-27(19-14-21)16-4-8-20-6-2-1-3-7-20/h1-3,5-7,9-12,15,17,21H,4,8,13-14,16,18-19H2,(H,26,29)
• InChIKey: HPHNRLSVCMVUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.208532
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8786894
• LogD (pH = 7.4): 2.2267728
• Log P: 4.2411036
• Molar Refractivity: 118.9776 cm^3
• Polarizability: 45.525494 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -5.84
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7