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

• ChemBase ID: 374899
• Molecular Formular: C22H38N4O
• Molecular Mass: 374.56332
• Monoisotopic Mass: 374.30456186
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(CC2)CC1CC(OCC1)(C)C
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)CC1CCOC(C1)(C)C)nc[nH]2
• InChI: InChI=1S/C22H38N4O/c1-4-5-10-26-11-6-19-20(24-17-23-19)22(26)8-12-25(13-9-22)16-18-7-14-27-21(2,3)15-18/h17-18H,4-16H2,1-3H3,(H,23,24)
• InChIKey: WYSBGGSVCUWNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 112.0458 cm^3
• Polarizability: 43.615032 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.955885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8459823
• LogD (pH = 7.4): -0.25714934
• Log P: 2.3066235

供应商提供(Chembridge)

• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -3.57