4-[2-(morpholin-4-yl)butanoyl]-1-phenylpiperazin-2-one

• ChemBase ID: 360715
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)C(N2CCOCC2)CC)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCN(C(=O)C1)c1ccccc1)N1CCOCC1
• InChI: InChI=1S/C18H25N3O3/c1-2-16(19-10-12-24-13-11-19)18(23)20-8-9-21(17(22)14-20)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3
• InChIKey: XGFPMIVGQHSFJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(morpholin-4-yl)butanoyl]-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-[2-(morpholin-4-yl)butanoyl]-1-phenylpiperazin-2-one
• Synonyms: 4-[2-(4-morpholinyl)butanoyl]-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.300991
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30368787
• LogD (pH = 7.4): 0.77516955
• Log P: 0.78617483
• Molar Refractivity: 91.2895 cm^3
• Polarizability: 35.601498 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.43
• LOG S: -2.84
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4