5-cyclobutanecarbonyl-1'-[3-(1H-pyrazol-1-yl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 759972
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)CCCn1nccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CCCn1cccn1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H30N6O/c28-20(17-4-1-5-17)27-13-6-18-19(23-16-22-18)21(27)7-14-25(15-8-21)10-3-12-26-11-2-9-24-26/h2,9,11,16-17H,1,3-8,10,12-15H2,(H,22,23)
• InChIKey: XGNVEIBCQSPQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-[3-(1H-pyrazol-1-yl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-[3-(pyrazol-1-yl)propyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-[3-(1H-pyrazol-1-yl)propyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8200562
• LogD (pH = 7.4): -0.9798958
• Log P: 0.60458577
• Molar Refractivity: 119.9509 cm^3
• Polarizability: 41.636875 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.83
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 5