3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 741339
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: C1(=O)NC(CC(=O)N2CCC(CN3CCOCC3)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C20H27N3O3/c24-19(13-18-16-3-1-2-4-17(16)20(25)21-18)23-7-5-15(6-8-23)14-22-9-11-26-12-10-22/h1-4,15,18H,5-14H2,(H,21,25)
• InChIKey: NDQWYSHRDRAVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[4-(4-morpholinylmethyl)-1-piperidinyl]-2-oxoethyl}-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8570569
• LogD (pH = 7.4): -0.11268363
• Log P: 0.48286852
• Molar Refractivity: 100.0011 cm^3
• Polarizability: 38.347008 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.17
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4