1'-(3-ethoxybenzoyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 604437
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)c1cc(OCC)ccc1)CC2
• Canonical SMILES: CCOc1cccc(c1)C(=O)N1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H28N4O2/c1-3-25-11-8-18-19(23-15-22-18)21(25)9-12-24(13-10-21)20(26)16-6-5-7-17(14-16)27-4-2/h5-7,14-15H,3-4,8-13H2,1-2H3,(H,22,23)
• InChIKey: GHFGJCVJFKDIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(3-ethoxybenzoyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(3-ethoxybenzoyl)-5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(3-ethoxybenzoyl)-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46146414
• LogD (pH = 7.4): 1.0195624
• Log P: 1.5007993
• Molar Refractivity: 106.7238 cm^3
• Polarizability: 40.488754 Å^3
• Polar Surface Area: 61.46 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: 2.23
• LOG S: -3.79
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4