5-cyclobutanecarbonyl-1'-(pyridin-3-ylmethyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 496031
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cccnc1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H27N5O/c27-20(17-4-1-5-17)26-10-6-18-19(24-15-23-18)21(26)7-11-25(12-8-21)14-16-3-2-9-22-13-16/h2-3,9,13,15,17H,1,4-8,10-12,14H2,(H,23,24)
• InChIKey: PLEJFIPFHPXKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349991
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7296278
• LogD (pH = 7.4): 0.22047329
• Log P: 0.8218458
• Molar Refractivity: 104.5488 cm^3
• Polarizability: 40.318405 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