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

• ChemBase ID: 846110
• Molecular Formular: C18H22F3N5
• Molecular Mass: 365.3959896
• Monoisotopic Mass: 365.18273039
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1nc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1cccc(n1)C(F)(F)F)nc[nH]2
• InChI: InChI=1S/C18H22F3N5/c1-2-26-9-6-13-16(23-12-22-13)17(26)7-10-25(11-8-17)15-5-3-4-14(24-15)18(19,20)21/h3-5,12H,2,6-11H2,1H3,(H,22,23)
• InChIKey: WADFTTIVUZBVKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955416
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71621877
• LogD (pH = 7.4): 2.2185345
• Log P: 2.752198
• Molar Refractivity: 94.8271 cm^3
• Polarizability: 34.598476 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: 3.2
• LOG S: -3.59
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 3