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

• ChemBase ID: 478189
• Molecular Formular: C21H26N4O4
• Molecular Mass: 398.45554
• Monoisotopic Mass: 398.19540533
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cccc(c1)OC)nc[nH]2
• InChI: InChI=1S/C21H26N4O4/c1-28-13-18(26)25-9-6-17-19(23-14-22-17)21(25)7-10-24(11-8-21)20(27)15-4-3-5-16(12-15)29-2/h3-5,12,14H,6-11,13H2,1-2H3,(H,22,23)
• InChIKey: OTLLXGITYYNDLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.61
• LOG S: -2.63
• Polar Surface Area: 87.76 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.349955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61458325
• LogD (pH = 7.4): -0.17213736
• Log P: -0.1600438
• Molar Refractivity: 107.9512 cm^3
• Polarizability: 40.986176 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4