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

• ChemBase ID: 708800
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1ncc[nH]1)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1ncc[nH]1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C19H26N6O/c26-18(14-2-1-3-14)25-9-4-15-17(23-13-22-15)19(25)5-10-24(11-6-19)12-16-20-7-8-21-16/h7-8,13-14H,1-6,9-12H2,(H,20,21)(H,22,23)
• InChIKey: ZSFUPPVYOSFSKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.162774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3957644
• LogD (pH = 7.4): -0.09384508
• Log P: -0.005785338
• Molar Refractivity: 98.9875 cm^3
• Polarizability: 38.0427 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.06
• LOG S: -3.15
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3