3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide

• ChemBase ID: 335823
• Molecular Formular: C25H31N3O2
• Molecular Mass: 405.53254
• Monoisotopic Mass: 405.24162725
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C25H31N3O2/c29-24(14-17-28-18-21-11-4-5-13-23(21)25(28)30)26-22-12-7-16-27(19-22)15-6-10-20-8-2-1-3-9-20/h1-5,8-9,11,13,22H,6-7,10,12,14-19H2,(H,26,29)
• InChIKey: FBRJCAPTTZBUNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: 3-(1-oxo-3H-isoindol-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
• Synonyms: 3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)-N-[1-(3-phenylpropyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.127034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09428649
• LogD (pH = 7.4): 1.8090665
• Log P: 3.096107
• Molar Refractivity: 120.1862 cm^3
• Polarizability: 46.054928 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -4.67
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8