1-{1'-[(2-fluoro-5-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase ID: 683629
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1c(ccc(c1)C)F)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cc(C)ccc1F)nc[nH]2
• InChI: InChI=1S/C21H27FN4O/c1-3-19(27)26-9-6-18-20(24-14-23-18)21(26)7-10-25(11-8-21)13-16-12-15(2)4-5-17(16)22/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,23,24)
• InChIKey: UMJDEOUFDDAYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1'-[(2-fluoro-5-methylphenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC Traditional name: 1-{1'-[(2-fluoro-5-methylphenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• Synonyms: 1'-(2-fluoro-5-methylbenzyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.3418074
• LogD (pH = 7.4): 1.607021
• Log P: 2.1718125
• Molar Refractivity: 104.59 cm^3
• Polarizability: 39.685474 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.349992
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.05
• LOG S: -3.65
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3