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

• ChemBase ID: 694573
• Molecular Formular: C22H25ClN4O
• Molecular Mass: 396.9131
• Monoisotopic Mass: 396.17168912
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1oc(cc1)c1ccc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(cc1)c1ccc(o1)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H25ClN4O/c1-26-11-8-19-21(25-15-24-19)22(26)9-12-27(13-10-22)14-18-6-7-20(28-18)16-2-4-17(23)5-3-16/h2-7,15H,8-14H2,1H3,(H,24,25)
• InChIKey: PEWXXUWEATXLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.9556675
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4534969
• LogD (pH = 7.4): 1.1937546
• Log P: 2.8197768
• Molar Refractivity: 112.6437 cm^3
• Polarizability: 44.50627 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -3.73
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3