N-[4-(furan-2-yl)phenyl]-1-(pyridine-2-carbonyl)piperidine-3-carboxamide

• ChemBase ID: 396525
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)c2ncccc2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccccn1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H21N3O3/c26-21(24-18-10-8-16(9-11-18)20-7-4-14-28-20)17-5-3-13-25(15-17)22(27)19-6-1-2-12-23-19/h1-2,4,6-12,14,17H,3,5,13,15H2,(H,24,26)
• InChIKey: ULCGIAPTSYSPQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)phenyl]-1-(pyridine-2-carbonyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(furan-2-yl)phenyl]-1-(pyridine-2-carbonyl)piperidine-3-carboxamide
• Synonyms: N-[4-(2-furyl)phenyl]-1-(2-pyridinylcarbonyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.626045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8101926
• LogD (pH = 7.4): 2.8102076
• Log P: 2.810208
• Molar Refractivity: 106.4332 cm^3
• Polarizability: 41.192135 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -5.85
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4