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

• ChemBase ID: 838974
• Molecular Formular: C24H25N3O3
• Molecular Mass: 403.4736
• Monoisotopic Mass: 403.18959168
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1ccccn1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C24H25N3O3/c28-23(13-12-20-6-1-2-14-25-20)27-15-3-5-19(17-27)24(29)26-21-10-8-18(9-11-21)22-7-4-16-30-22/h1-2,4,6-11,14,16,19H,3,5,12-13,15,17H2,(H,26,29)
• InChIKey: LBWBQTXGQRNCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6768484
• LogD (pH = 7.4): 2.7223923
• Log P: 2.723008
• Molar Refractivity: 115.0338 cm^3
• Polarizability: 45.08965 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.87
• LOG S: -5.77
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6