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

• ChemBase ID: 837325
• Molecular Formular: C21H25N5S
• Molecular Mass: 379.5217
• Monoisotopic Mass: 379.18306683
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1scc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H25N5S/c1-25-10-7-17-20(23-15-22-17)21(25)8-11-26(12-9-21)13-19-24-18(14-27-19)16-5-3-2-4-6-16/h2-6,14-15H,7-13H2,1H3,(H,22,23)
• InChIKey: LGVKULWEKGAMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1558919
• LogD (pH = 7.4): 1.4258252
• Log P: 2.353294
• Molar Refractivity: 109.7339 cm^3
• Polarizability: 43.563423 Å^3
• Polar Surface Area: 48.05 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: 2.82
• LOG S: -3.36
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3