5-cyclopropanecarbonyl-1'-[(2,4-difluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 353593
• Molecular Formular: C21H24F2N4O
• Molecular Mass: 386.4382664
• Monoisotopic Mass: 386.19181785
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(cc(cc1)F)F)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C21H24F2N4O/c22-16-4-3-15(17(23)11-16)12-26-9-6-21(7-10-26)19-18(24-13-25-19)5-8-27(21)20(28)14-1-2-14/h3-4,11,13-14H,1-2,5-10,12H2,(H,24,25)
• InChIKey: HUYTXFURNDGVTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[(2,4-difluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[(2,4-difluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-(2,4-difluorobenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349979
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.024000261
• LogD (pH = 7.4): 1.6707195
• Log P: 1.8803535
• Molar Refractivity: 102.5375 cm^3
• Polarizability: 38.745613 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.31
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3