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

• ChemBase ID: 673337
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)c1cc(c3ncc[nH]3)ccc1)CC2
• Canonical SMILES: O=C(c1cccc(c1)c1[nH]ccn1)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H24N6O/c1-26-10-5-17-18(25-14-24-17)21(26)6-11-27(12-7-21)20(28)16-4-2-3-15(13-16)19-22-8-9-23-19/h2-4,8-9,13-14H,5-7,10-12H2,1H3,(H,22,23)(H,24,25)
• InChIKey: SLURKEAVSDDRJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5396389
• LogD (pH = 7.4): 0.48702314
• Log P: 0.85115486
• Molar Refractivity: 118.8198 cm^3
• Polarizability: 41.366142 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.54
• LOG S: -2.41
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 2