3-benzoyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidine

• ChemBase ID: 843000
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(nc(n2c1cccc2)C)CN1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1)C1CCCN(C1)Cc1nc(n2c1cccc2)C
• InChI: InChI=1S/C21H23N3O/c1-16-22-19(20-11-5-6-13-24(16)20)15-23-12-7-10-18(14-23)21(25)17-8-3-2-4-9-17/h2-6,8-9,11,13,18H,7,10,12,14-15H2,1H3
• InChIKey: XWSIJZYKLJIQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidine
• IUPAC Traditional name: 3-benzoyl-1-({3-methylimidazo[1,5-a]pyridin-1-yl}methyl)piperidine
• Synonyms: {1-[(3-methylimidazo[1,5-a]pyridin-1-yl)methyl]-3-piperidinyl}(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.493858
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.73477405
• LogD (pH = 7.4): 1.966087
• Log P: 2.5405962
• Molar Refractivity: 100.8429 cm^3
• Polarizability: 39.08592 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.86
• LOG S: -3.07
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 4