2-[(3R,5R)-5-(morpholine-4-carbonyl)piperidine-3-carbonyl]-2,3-dihydro-1H-isoindole

• ChemBase ID: 593658
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(C(=O)[C@@H]2C[C@@H](C(=O)N3CCOCC3)CNC2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2c(C1)cccc2)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H25N3O3/c23-18(21-5-7-25-8-6-21)16-9-17(11-20-10-16)19(24)22-12-14-3-1-2-4-15(14)13-22/h1-4,16-17,20H,5-13H2/t16-,17-/m1/s1
• InChIKey: GHXWVAOCPOYXOL-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,5R)-5-(morpholine-4-carbonyl)piperidine-3-carbonyl]-2,3-dihydro-1H-isoindole
• IUPAC Traditional name: 2-[(3R,5R)-5-(morpholine-4-carbonyl)piperidine-3-carbonyl]-1,3-dihydroisoindole
• Synonyms: 2-{[(3R*,5R*)-5-(morpholin-4-ylcarbonyl)piperidin-3-yl]carbonyl}isoindoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0820916
• LogD (pH = 7.4): -1.605778
• Log P: -0.047189392
• Molar Refractivity: 94.4801 cm^3
• Polarizability: 36.72106 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: -2.27
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2