(2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}quinolin-3-yl)methanol

• ChemBase ID: 786332
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1nc3c(cc1CO)cccc3)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1nc3ccccc3cc1CO)nc[nH]2
• InChI: InChI=1S/C22H27N5O/c1-2-27-10-7-19-20(24-15-23-19)22(27)8-11-26(12-9-22)21-17(14-28)13-16-5-3-4-6-18(16)25-21/h3-6,13,15,28H,2,7-12,14H2,1H3,(H,23,24)
• InChIKey: DUEPNWFJEPHICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}quinolin-3-yl)methanol
• IUPAC Traditional name: (2-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}quinolin-3-yl)methanol
• Synonyms: [2-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)quinolin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.946741
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09391692
• LogD (pH = 7.4): 1.5663909
• Log P: 2.0964766
• Molar Refractivity: 112.1195 cm^3
• Polarizability: 43.517265 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -1.37
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 3