1-{6-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridin-2-yl}ethan-1-ol

• ChemBase ID: 708558
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(C(O)C)ccc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1cccc(n1)C(O)C)nc[nH]2)C
• InChI: InChI=1S/C21H31N5O/c1-15(2)13-26-10-7-18-20(23-14-22-18)21(26)8-11-25(12-9-21)19-6-4-5-17(24-19)16(3)27/h4-6,14-16,27H,7-13H2,1-3H3,(H,22,23)
• InChIKey: JRZQLRZKNPMDOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridin-2-yl}ethan-1-ol
• IUPAC Traditional name: 1-{6-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridin-2-yl}ethanol
• Synonyms: 1-[6-(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyridin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.929007
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7542228
• LogD (pH = 7.4): 1.2129946
• Log P: 2.2588809
• Molar Refractivity: 109.0086 cm^3
• Polarizability: 41.519184 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.52
• LOG S: -2.18
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4