5-methyl-1'-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 859669
• Molecular Formular: C18H22N8
• Molecular Mass: 350.42088
• Monoisotopic Mass: 350.19674274
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)c1nnnn1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C18H22N8/c1-24-10-7-15-16(20-13-19-15)18(24)8-11-25(12-9-18)17-21-22-23-26(17)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,19,20)
• InChIKey: QGMSLGOHNWDNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1'-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methyl-1'-(1-phenyl-1,2,3,4-tetrazol-5-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-methyl-1'-(1-phenyl-1H-tetrazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95562
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18929747
• LogD (pH = 7.4): 1.1752867
• Log P: 1.4765805
• Molar Refractivity: 102.7284 cm^3
• Polarizability: 37.919525 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -1.7
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2