N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 512221
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)C2CN(Cc3occc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H24N4O2/c29-24(18-5-3-13-28(15-18)16-20-6-4-14-30-20)25-19-11-9-17(10-12-19)23-26-21-7-1-2-8-22(21)27-23/h1-2,4,6-12,14,18H,3,5,13,15-16H2,(H,25,29)(H,26,27)
• InChIKey: AEIQEFCRIHIYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-[4-(1H-benzimidazol-2-yl)phenyl]-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.51998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.942338
• LogD (pH = 7.4): 2.8461967
• Log P: 3.9492376
• Molar Refractivity: 127.5089 cm^3
• Polarizability: 46.278736 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.67
• LOG S: -5.32
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5