1'-(3-fluorobenzoyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 561322
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)c1cc(F)ccc1)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)F)nc[nH]2)C
• InChI: InChI=1S/C22H27FN4O/c1-16(2)6-10-27-11-7-19-20(25-15-24-19)22(27)8-12-26(13-9-22)21(28)17-4-3-5-18(23)14-17/h3-6,14-15H,7-13H2,1-2H3,(H,24,25)
• InChIKey: DXVXCQBMBJNVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3-fluorobenzoyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(3-fluorobenzoyl)-5-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(3-fluorobenzoyl)-5-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.713021
• LogD (pH = 7.4): 2.110292
• Log P: 2.4488027
• Molar Refractivity: 110.098 cm^3
• Polarizability: 41.068783 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: 2.5
• LOG S: -4.12
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3