1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one

• ChemBase ID: 591324
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CCC)CC3
• Canonical SMILES: CCCC(=O)N1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C14H22N4O/c1-2-3-12(19)18-8-5-14(6-9-18)13-11(4-7-17-14)15-10-16-13/h10,17H,2-9H2,1H3,(H,15,16)
• InChIKey: IURFGNWUUZKXLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one
• IUPAC Traditional name: 1-{1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}butan-1-one
• Synonyms: 1'-butyryl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.960203
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5650163
• LogD (pH = 7.4): -1.0072984
• Log P: -0.1472632
• Molar Refractivity: 74.0261 cm^3
• Polarizability: 28.59832 Å^3
• Polar Surface Area: 61.02 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: -1.13
• LOG S: -1.46
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2