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

• ChemBase ID: 443553
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCc1ccccc1)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C24H29N3O2/c28-23(13-16-27-17-20-9-4-5-11-22(20)24(27)29)25-21-10-6-14-26(18-21)15-12-19-7-2-1-3-8-19/h1-5,7-9,11,21H,6,10,12-18H2,(H,25,28)
• InChIKey: VRNRBPUVRHNYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.126755
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19981675
• LogD (pH = 7.4): 1.5561069
• Log P: 2.6515384
• Molar Refractivity: 115.5852 cm^3
• Polarizability: 44.21073 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.43
• LOG S: -4.25
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7