1'-(4-methoxyphenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 652913
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c12C3(NCCc2[nH]cn1)CCN(c1ccc(cc1)OC)CC3
• Canonical SMILES: COc1ccc(cc1)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C17H22N4O/c1-22-14-4-2-13(3-5-14)21-10-7-17(8-11-21)16-15(6-9-20-17)18-12-19-16/h2-5,12,20H,6-11H2,1H3,(H,18,19)
• InChIKey: QUVHRBFCBVEEMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(4-methoxyphenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(4-methoxyphenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(4-methoxyphenyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.960203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1973809
• LogD (pH = 7.4): 0.395053
• Log P: 1.2141869
• Molar Refractivity: 87.4887 cm^3
• Polarizability: 33.270542 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.35
• LOG S: -1.52
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 2