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

• ChemBase ID: 514769
• Molecular Formular: C23H24N2O3S
• Molecular Mass: 408.51326
• Monoisotopic Mass: 408.15076364
• SMILES: N1(C(=O)CCc2sccc2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1cccs1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H24N2O3S/c26-22(12-11-20-5-3-15-29-20)25-13-1-4-18(16-25)23(27)24-19-9-7-17(8-10-19)21-6-2-14-28-21/h2-3,5-10,14-15,18H,1,4,11-13,16H2,(H,24,27)
• InChIKey: JNAQGUQQMNYACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9796455
• LogD (pH = 7.4): 3.9796455
• Log P: 3.9796457
• Molar Refractivity: 114.6584 cm^3
• Polarizability: 44.63399 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.01
• LOG S: -6.13
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6