1-(furan-2-ylmethyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 433844
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c(cc([nH]1)CNC(=O)C1CN(Cc2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-21(17-8-4-10-25(14-17)15-19-9-5-11-27-19)22-13-18-12-20(24-23-18)16-6-2-1-3-7-16/h1-3,5-7,9,11-12,17H,4,8,10,13-15H2,(H,22,26)(H,23,24)
• InChIKey: QWHRDDGMYXCEHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.083732
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36338687
• LogD (pH = 7.4): 1.3642207
• Log P: 2.6023748
• Molar Refractivity: 104.8801 cm^3
• Polarizability: 41.281326 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.04
• LOG S: -3.6
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 6