1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase ID: 504000
• Molecular Formular: C24H23FN4O2
• Molecular Mass: 418.4634232
• Monoisotopic Mass: 418.18050422
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc2c([nH]1)cc(cc2)F)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C24H23FN4O2/c25-18-6-7-20-21(14-18)28-23(27-20)15-29-10-8-16(9-11-29)24(30)26-19-4-1-3-17(13-19)22-5-2-12-31-22/h1-7,12-14,16H,8-11,15H2,(H,26,30)(H,27,28)
• InChIKey: VAVBXKQTDAVHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-N-[3-(furan-2-yl)phenyl]piperidine-4-carboxamide
• Synonyms: 1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-[3-(2-furyl)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.079456
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.084588
• LogD (pH = 7.4): 3.4730089
• Log P: 3.6316538
• Molar Refractivity: 117.2409 cm^3
• Polarizability: 46.591366 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: 3.92
• LOG S: -5.56
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5