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

• ChemBase ID: 685695
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(Cc2c(C1)cccc2)CCC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H23N3O2/c20-15-9-17-7-5-14(15)18-16(21)6-8-19-10-12-3-1-2-4-13(12)11-19/h1-4,14-15,17,20H,5-11H2,(H,18,21)/t14-,15-/m1/s1
• InChIKey: DNVCUSJXSCXBLD-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207873
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.8207526
• LogD (pH = 7.4): -2.8940797
• Log P: -0.24893712
• Molar Refractivity: 81.9117 cm^3
• Polarizability: 32.15877 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.27
• LOG S: -2.39
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4