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

• ChemBase ID: 601258
• Molecular Formular: C20H27FN4O2
• Molecular Mass: 374.4523832
• Monoisotopic Mass: 374.21180434
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)C1CN(C2CCOCC2)CCC1)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN(C(=O)C1CCCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C20H27FN4O2/c1-24(13-19-22-17-5-4-15(21)11-18(17)23-19)20(26)14-3-2-8-25(12-14)16-6-9-27-10-7-16/h4-5,11,14,16H,2-3,6-10,12-13H2,1H3,(H,22,23)
• InChIKey: ATHPRVHZAXFEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.103333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3209186
• LogD (pH = 7.4): -1.2871224
• Log P: 0.98307556
• Molar Refractivity: 101.3736 cm^3
• Polarizability: 40.208202 Å^3
• Polar Surface Area: 61.46 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: 3.33
• LOG S: -4.77
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4