2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide

• ChemBase ID: 539500
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCCOC(C)C
• InChI: InChI=1S/C24H31N3O4/c1-18(2)30-14-12-25-23(28)16-22-24(29)26-11-13-27(22)17-19-7-6-10-21(15-19)31-20-8-4-3-5-9-20/h3-10,15,18,22H,11-14,16-17H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: DMVQFUAEWBICQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide
• IUPAC Traditional name: N-(2-isopropoxyethyl)-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: N-(2-isopropoxyethyl)-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.634554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5162948
• LogD (pH = 7.4): 2.1872616
• Log P: 2.2082148
• Molar Refractivity: 119.1351 cm^3
• Polarizability: 46.658417 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.13
• LOG S: -3.46
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9