N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase ID: 330611
• Molecular Formular: C23H25FN4O3
• Molecular Mass: 424.4680032
• Monoisotopic Mass: 424.1910689
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc3c([nH]2)cc(cc3)F)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C
• InChI: InChI=1S/C23H25FN4O3/c1-27(14-21-25-19-8-7-17(24)11-20(19)26-21)23(30)16-6-9-22(29)28(13-16)12-15-4-3-5-18(10-15)31-2/h3-5,7-8,10-11,16H,6,9,12-14H2,1-2H3,(H,25,26)
• InChIKey: JNRJTBLXMNPCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• Synonyms: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(3-methoxybenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.069265
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7513088
• LogD (pH = 7.4): 1.8987353
• Log P: 1.9010985
• Molar Refractivity: 113.5994 cm^3
• Polarizability: 44.675896 Å^3
• Polar Surface Area: 78.53 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: 2.18
• LOG S: -3.61
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5