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

• ChemBase ID: 765620
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cc(c(cc1)C)O)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1ccc(c(c1)O)C)nc[nH]2)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)13-26-9-6-18-20(24-14-23-18)22(26)7-10-25(11-8-22)21(28)17-5-4-16(3)19(27)12-17/h4-5,12,14-15,27H,6-11,13H2,1-3H3,(H,23,24)
• InChIKey: QFLYDKUJMHLJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}phenol
• IUPAC Traditional name: 2-methyl-5-{[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]carbonyl}phenol
• Synonyms: 5-[(5-isobutyl-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: 9.252532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13855672
• LogD (pH = 7.4): 1.4250271
• Log P: 2.106232
• Molar Refractivity: 111.5297 cm^3
• Polarizability: 42.182167 Å^3
• Polar Surface Area: 72.46 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: 2.13
• LOG S: -3.23
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3