5-cyclobutanecarbonyl-1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 580951
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ccccn1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H27N5O/c27-20(16-4-3-5-16)26-11-7-18-19(24-15-23-18)21(26)8-12-25(13-9-21)14-17-6-1-2-10-22-17/h1-2,6,10,15-16H,3-5,7-9,11-14H2,(H,23,24)
• InChIKey: IEJJPSDRZVHMKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-(pyridin-2-ylmethyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-(pyridin-2-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9299747
• LogD (pH = 7.4): 0.71330214
• Log P: 0.9033177
• Molar Refractivity: 104.0266 cm^3
• Polarizability: 40.31925 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -0.95
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3