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

• ChemBase ID: 498189
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOCC)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CCOCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H31N3O4/c1-2-30-15-7-12-25-23(28)17-22-24(29)26-13-14-27(22)18-19-8-6-11-21(16-19)31-20-9-4-3-5-10-20/h3-6,8-11,16,22H,2,7,12-15,17-18H2,1H3,(H,25,28)(H,26,29)
• InChIKey: UUMKPWZSNSIAHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.700712
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1596794
• LogD (pH = 7.4): 1.8306476
• Log P: 1.8515996
• Molar Refractivity: 119.5817 cm^3
• Polarizability: 46.658417 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.08
• LOG S: -3.43
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9