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

• ChemBase ID: 590376
• Molecular Formular: C24H25FN6O
• Molecular Mass: 432.4933032
• Monoisotopic Mass: 432.20738767
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C24H25FN6O/c1-16-26-10-12-31(16)20-7-5-19(6-8-20)27-24(32)17-3-2-11-30(14-17)15-23-28-21-9-4-18(25)13-22(21)29-23/h4-10,12-13,17H,2-3,11,14-15H2,1H3,(H,27,32)(H,28,29)
• InChIKey: VLVTZNAPYXPVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.080362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23897709
• LogD (pH = 7.4): 2.5847144
• Log P: 2.9663184
• Molar Refractivity: 131.9489 cm^3
• Polarizability: 47.61957 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.73
• LOG S: -5.54
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5