N-[3-(furan-2-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide

• ChemBase ID: 519825
• Molecular Formular: C22H22N2O3S
• Molecular Mass: 394.48668
• Monoisotopic Mass: 394.13511357
• SMILES: N1(C(=O)Cc2cscc2)CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)Cc1ccsc1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H22N2O3S/c25-21(13-16-8-12-28-15-16)24-9-6-17(7-10-24)22(26)23-19-4-1-3-18(14-19)20-5-2-11-27-20/h1-5,8,11-12,14-15,17H,6-7,9-10,13H2,(H,23,26)
• InChIKey: UGXNOYACWPLXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)phenyl]-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxamide
• Synonyms: N-[3-(2-furyl)phenyl]-1-(3-thienylacetyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778108
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.24673
• LogD (pH = 7.4): 3.2467299
• Log P: 3.24673
• Molar Refractivity: 110.2733 cm^3
• Polarizability: 42.791313 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.48
• LOG S: -5.76
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 5