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

• ChemBase ID: 503050
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1n(c3ccc(cc3)OC)ccn1)CC2
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C22H28N6O/c1-26-11-7-19-21(25-16-24-19)22(26)8-12-27(13-9-22)15-20-23-10-14-28(20)17-3-5-18(29-2)6-4-17/h3-6,10,14,16H,7-9,11-13,15H2,1-2H3,(H,24,25)
• InChIKey: CNBPBOYBBJTTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0755286
• LogD (pH = 7.4): 0.49315315
• Log P: 1.2669187
• Molar Refractivity: 124.1729 cm^3
• Polarizability: 44.427944 Å^3
• Polar Surface Area: 62.21 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: 2.11
• LOG S: -2.85
• Polar Surface Area: 62.21 Å^2
• Rotatable Bonds: 4