1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 494673
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCN1Cc2c(C1=O)cccc2)C(=O)O
• InChI: InChI=1S/C20H24N2O4/c1-2-9-20(19(25)26)10-5-11-22(14-20)17(23)8-12-21-13-15-6-3-4-7-16(15)18(21)24/h2-4,6-7H,1,5,8-14H2,(H,25,26)
• InChIKey: ZYJRVDWLZXRBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(1-oxo-3H-isoindol-2-yl)propanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1493726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38133612
• LogD (pH = 7.4): -1.3192073
• Log P: 1.7480528
• Molar Refractivity: 97.859 cm^3
• Polarizability: 37.143948 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.36
• LOG S: -2.96
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 6