5-butyl-1'-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 363921
• Molecular Formular: C19H29N5O
• Molecular Mass: 343.46646
• Monoisotopic Mass: 343.23721057
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1onc(c1)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1onc(c1)C)nc[nH]2
• InChI: InChI=1S/C19H29N5O/c1-3-4-8-24-9-5-17-18(21-14-20-17)19(24)6-10-23(11-7-19)13-16-12-15(2)22-25-16/h12,14H,3-11,13H2,1-2H3,(H,20,21)
• InChIKey: BQULEEQNNPCLCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1'-[(3-methyl-1,2-oxazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-butyl-1'-[(3-methyl-1,2-oxazol-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-butyl-1'-[(3-methylisoxazol-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8712035
• LogD (pH = 7.4): 0.41697162
• Log P: 1.3280747
• Molar Refractivity: 100.2189 cm^3
• Polarizability: 38.090042 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.38
• LOG S: -1.87
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5