N-(oxan-3-yl)-1-oxo-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide

• ChemBase ID: 518953
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: C1(=O)N(Cc2c1ccc(C(=O)NC1COCCC1)c2)CCN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)CN(C2=O)CCN1CCCCC1)NC1CCCOC1
• InChI: InChI=1S/C21H29N3O3/c25-20(22-18-5-4-12-27-15-18)16-6-7-19-17(13-16)14-24(21(19)26)11-10-23-8-2-1-3-9-23/h6-7,13,18H,1-5,8-12,14-15H2,(H,22,25)
• InChIKey: VXYVUKFEZMISCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-yl)-1-oxo-2-[2-(piperidin-1-yl)ethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
• IUPAC Traditional name: N-(oxan-3-yl)-1-oxo-2-[2-(piperidin-1-yl)ethyl]-3H-isoindole-5-carboxamide
• Synonyms: 1-oxo-2-(2-piperidin-1-ylethyl)-N-(tetrahydro-2H-pyran-3-yl)isoindoline-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2560625
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3018689
• LogD (pH = 7.4): 0.47140417
• Log P: 1.3843815
• Molar Refractivity: 105.8753 cm^3
• Polarizability: 39.96943 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.93
• LOG S: -2.7
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5