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

• ChemBase ID: 451361
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(OC)ccc1)CC2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H26N4O3/c1-29-17-4-2-3-16(13-17)20(27)25-11-8-22(9-12-25)19-18(23-14-24-19)7-10-26(22)21(28)15-5-6-15/h2-4,13-15H,5-12H2,1H3,(H,23,24)
• InChIKey: IVVGIPSYIKSXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.33932036
• LogD (pH = 7.4): 0.7817797
• Log P: 0.79387397
• Molar Refractivity: 108.897 cm^3
• Polarizability: 41.383625 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -3.0
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3