5-methyl-1'-{[3-(morpholin-4-yl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 569020
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(CC2)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cccc(c1)N1CCOCC1)nc[nH]2
• InChI: InChI=1S/C22H31N5O/c1-25-8-5-20-21(24-17-23-20)22(25)6-9-26(10-7-22)16-18-3-2-4-19(15-18)27-11-13-28-14-12-27/h2-4,15,17H,5-14,16H2,1H3,(H,23,24)
• InChIKey: IRSZIGHIFHDALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1'-{[3-(morpholin-4-yl)phenyl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methyl-1'-{[3-(morpholin-4-yl)phenyl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-methyl-1'-(3-morpholin-4-ylbenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.565817
• LogD (pH = 7.4): 0.2783328
• Log P: 1.4778024
• Molar Refractivity: 113.9374 cm^3
• Polarizability: 43.292866 Å^3
• Polar Surface Area: 47.63 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: 0.61
• LOG S: -1.49
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 3