5-ethyl-1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 842108
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1oc(cc1)C1OCCCC1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)Cc1ccc(o1)C1CCCCO1)nc[nH]2
• InChI: InChI=1S/C22H32N4O2/c1-2-26-11-8-18-21(24-16-23-18)22(26)9-12-25(13-10-22)15-17-6-7-20(28-17)19-5-3-4-14-27-19/h6-7,16,19H,2-5,8-15H2,1H3,(H,23,24)
• InChIKey: BPURHSPGUOJYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-ethyl-1'-{[5-(oxan-2-yl)furan-2-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-ethyl-1'-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9824224
• LogD (pH = 7.4): 0.59581715
• Log P: 1.7112247
• Molar Refractivity: 110.8306 cm^3
• Polarizability: 42.693275 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.68
• LOG S: -2.43
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4