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

• ChemBase ID: 845393
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)c1ccncc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)c1ccncc1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H25N5O2/c27-19(16-4-9-22-10-5-16)25-12-7-21(8-13-25)18-17(23-14-24-18)6-11-26(21)20(28)15-2-1-3-15/h4-5,9-10,14-15H,1-3,6-8,11-13H2,(H,23,24)
• InChIKey: SJLIPECLDGEANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-(pyridine-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-(pyridine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-isonicotinoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.2789832
• LogD (pH = 7.4): 0.1663109
• Log P: 0.17844146
• Molar Refractivity: 104.8779 cm^3
• Polarizability: 39.809532 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -3.12
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2