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

• ChemBase ID: 548074
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)CC
• InChI: InChI=1S/C23H29N3O4/c1-2-25(13-14-27)22(28)16-21-23(29)24-11-12-26(21)17-18-7-6-10-20(15-18)30-19-8-4-3-5-9-19/h3-10,15,21,27H,2,11-14,16-17H2,1H3,(H,24,29)
• InChIKey: HVFUJYYJYUKAPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.68548
• LogD (pH = 7.4): 1.3515464
• Log P: 1.3721894
• Molar Refractivity: 114.8618 cm^3
• Polarizability: 44.745747 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.71
• LOG S: -1.29
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8