1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(benzyloxy)ethan-1-one

• ChemBase ID: 648978
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)COCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)COCc1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-16(26)25-10-7-18-20(23-15-22-18)21(25)8-11-24(12-9-21)19(27)14-28-13-17-5-3-2-4-6-17/h2-6,15H,7-14H2,1H3,(H,22,23)
• InChIKey: CXMZZYDVPPDWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(benzyloxy)ethan-1-one
• IUPAC Traditional name: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(benzyloxy)ethanone
• Synonyms: 5-acetyl-1'-[(benzyloxy)acetyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5866305
• LogD (pH = 7.4): -0.1441683
• Log P: -0.13207386
• Molar Refractivity: 105.4301 cm^3
• Polarizability: 40.49402 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.26
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4