5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylphenol

• ChemBase ID: 479177
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1cc(c(cc1)C)O)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)O)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H26N4O3/c1-14-2-3-16(12-18(14)27)20(28)25-10-7-22(8-11-25)19-17(23-13-24-19)6-9-26(22)21(29)15-4-5-15/h2-3,12-13,15,27H,4-11H2,1H3,(H,23,24)
• InChIKey: LYQNNIQTENDUBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylphenol
• IUPAC Traditional name: 5-({5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-2-methylphenol
• Synonyms: 5-{[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]carbonyl}-2-methylphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.19776
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7067611
• LogD (pH = 7.4): 1.1424865
• Log P: 1.1614013
• Molar Refractivity: 109.4559 cm^3
• Polarizability: 41.239048 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.03
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 2