2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase ID: 728701
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(C(=O)COc1c(nc(cc1)C)CC)CC2
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C21H29N5O2/c1-4-16-18(6-5-15(2)24-16)28-13-19(27)26-11-8-21(9-12-26)20-17(22-14-23-20)7-10-25(21)3/h5-6,14H,4,7-13H2,1-3H3,(H,22,23)
• InChIKey: CMGGBIZTIMKXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC Traditional name: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-{5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955518
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0189672
• LogD (pH = 7.4): -0.015374454
• Log P: 0.35318756
• Molar Refractivity: 107.708 cm^3
• Polarizability: 41.50479 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.64
• LOG S: -3.4
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 4