2-methoxy-1-[1'-(3-phenylbutyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 443377
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CCC(c1ccccc1)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CCC(c1ccccc1)C)nc[nH]2
• InChI: InChI=1S/C23H32N4O2/c1-18(19-6-4-3-5-7-19)8-12-26-14-10-23(11-15-26)22-20(24-17-25-22)9-13-27(23)21(28)16-29-2/h3-7,17-18H,8-16H2,1-2H3,(H,24,25)
• InChIKey: YGGVPOXMSDBIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1'-(3-phenylbutyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[1'-(3-phenylbutyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-(methoxyacetyl)-1'-(3-phenylbutyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35031
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8903277
• LogD (pH = 7.4): -0.19489788
• Log P: 1.6612808
• Molar Refractivity: 115.0635 cm^3
• Polarizability: 44.40617 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -4.08
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6