1-{4-[2-(morpholin-2-yl)acetyl]piperazin-1-yl}-2-phenoxyethan-1-one

• ChemBase ID: 696604
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: C(=O)(N1CCN(C(=O)COc2ccccc2)CC1)CC1OCCNC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)CC1OCCNC1)COc1ccccc1
• InChI: InChI=1S/C18H25N3O4/c22-17(12-16-13-19-6-11-24-16)20-7-9-21(10-8-20)18(23)14-25-15-4-2-1-3-5-15/h1-5,16,19H,6-14H2
• InChIKey: KGYJWZVPYDAQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(morpholin-2-yl)acetyl]piperazin-1-yl}-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-{4-[2-(morpholin-2-yl)acetyl]piperazin-1-yl}-2-phenoxyethanone
• Synonyms: 2-{2-oxo-2-[4-(phenoxyacetyl)piperazin-1-yl]ethyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.562794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.1719854
• LogD (pH = 7.4): -1.4831558
• Log P: -0.40528882
• Molar Refractivity: 92.1211 cm^3
• Polarizability: 36.311695 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.73
• LOG S: -2.42
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5