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

• ChemBase ID: 659168
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1occc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccco1)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H22N4O2/c25-20(19-6-1-2-12-23(19)15-18-5-3-14-26-18)22-16-7-9-17(10-8-16)24-13-4-11-21-24/h3-5,7-11,13-14,19H,1-2,6,12,15H2,(H,22,25)
• InChIKey: SQBULDFERLZLID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371177
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4952437
• LogD (pH = 7.4): 2.8804522
• Log P: 3.0353153
• Molar Refractivity: 101.6025 cm^3
• Polarizability: 38.74343 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.73
• LOG S: -3.96
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5