3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 817640
• Molecular Formular: C21H23N3O3
• Molecular Mass: 365.42562
• Monoisotopic Mass: 365.17394161
• SMILES: C1(=O)NC(CC(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c2c1cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C21H23N3O3/c1-14-6-7-18(22-13-14)21(27)8-10-24(11-9-21)19(25)12-17-15-4-2-3-5-16(15)20(26)23-17/h2-7,13,17,27H,8-12H2,1H3,(H,23,26)
• InChIKey: AFYUUUZPWCKJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.339974
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7432727
• LogD (pH = 7.4): 0.86012936
• Log P: 0.86186284
• Molar Refractivity: 101.3963 cm^3
• Polarizability: 38.72467 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.08
• LOG S: -3.24
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 3