2-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase ID: 645927
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: N1(Cc2c(C1)cccc2)CC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C15H21N3O2/c19-14-7-16-6-5-13(14)17-15(20)10-18-8-11-3-1-2-4-12(11)9-18/h1-4,13-14,16,19H,5-10H2,(H,17,20)/t13-,14-/m1/s1
• InChIKey: OXBIOQKYRUNWDH-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(1,3-dihydroisoindol-2-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• Synonyms: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.888151
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.3473005
• LogD (pH = 7.4): -2.4954252
• Log P: -0.48594984
• Molar Refractivity: 77.2123 cm^3
• Polarizability: 30.31763 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.16
• LOG S: -2.65
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 3