1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 542021
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(cn(nc1)CC)CN1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H26N4O2/c1-2-26-16-17(14-23-26)15-25-10-8-18(9-11-25)22(27)24-20-6-3-5-19(13-20)21-7-4-12-28-21/h3-7,12-14,16,18H,2,8-11,15H2,1H3,(H,24,27)
• InChIKey: RVUROMFJUOHYOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(1-ethylpyrazol-4-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778129
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40427282
• LogD (pH = 7.4): 2.172759
• Log P: 2.914195
• Molar Refractivity: 122.439 cm^3
• Polarizability: 43.038025 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.9
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 5