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

• ChemBase ID: 427858
• Molecular Formular: C21H25N5S
• Molecular Mass: 379.5217
• Monoisotopic Mass: 379.18306683
• SMILES: c1(nc(cs1)c1ccccc1)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1scc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H25N5S/c1-2-26-11-8-17-19(23-15-22-17)21(26)9-12-25(13-10-21)20-24-18(14-27-20)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,22,23)
• InChIKey: KSCDZLISHROLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7867436
• LogD (pH = 7.4): 3.1688294
• Log P: 3.4878325
• Molar Refractivity: 110.5147 cm^3
• Polarizability: 43.159405 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: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -3.31
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3