1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 460204
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c12n(c(CC(=O)N3C[C@H]([C@@](CC3)(C3CCOCC3)O)C)cn1)cccc2C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H29N3O3/c1-15-4-3-8-24-18(13-22-20(15)24)12-19(25)23-9-7-21(26,16(2)14-23)17-5-10-27-11-6-17/h3-4,8,13,16-17,26H,5-7,9-12,14H2,1-2H3/t16-,21+/m1/s1
• InChIKey: GOAFNVWROJROLT-IERDGZPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: (3R*,4R*)-3-methyl-1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18020475
• LogD (pH = 7.4): 0.562772
• Log P: 0.61406845
• Molar Refractivity: 105.1021 cm^3
• Polarizability: 40.0591 Å^3
• Polar Surface Area: 67.07 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: 1.45
• LOG S: -3.15
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3