1'-(2-fluorobenzoyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 752248
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1c(F)cccc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccccc1F)nc[nH]2)C
• InChI: InChI=1S/C21H27FN4O/c1-15(2)13-26-10-7-18-19(24-14-23-18)21(26)8-11-25(12-9-21)20(27)16-5-3-4-6-17(16)22/h3-6,14-15H,7-13H2,1-2H3,(H,23,24)
• InChIKey: GOBUXIUQSROBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2-fluorobenzoyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(2-fluorobenzoyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(2-fluorobenzoyl)-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16100971
• LogD (pH = 7.4): 1.4075582
• Log P: 2.3318598
• Molar Refractivity: 104.724 cm^3
• Polarizability: 39.47571 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: 1.65
• LOG S: -3.31
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3