2-methoxy-2-phenyl-1-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 640219
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)C(c1ccccc1)OC)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)C(c1ccccc1)OC)nc[nH]2
• InChI: InChI=1S/C22H30N4O2/c1-3-12-26-13-9-18-20(24-16-23-18)22(26)10-14-25(15-11-22)21(27)19(28-2)17-7-5-4-6-8-17/h4-8,16,19H,3,9-15H2,1-2H3,(H,23,24)
• InChIKey: OCYRHARKHATIOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5417194
• LogD (pH = 7.4): 1.008165
• Log P: 1.7323184
• Molar Refractivity: 110.1768 cm^3
• Polarizability: 42.55832 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.98
• LOG S: -4.53
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 5