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

• ChemBase ID: 343941
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)CC
• InChI: InChI=1S/C23H29N3O3/c1-3-25(4-2)22(27)16-21-23(28)24-13-14-26(21)17-18-9-8-12-20(15-18)29-19-10-6-5-7-11-19/h5-12,15,21H,3-4,13-14,16-17H2,1-2H3,(H,24,28)
• InChIKey: ZUEZFYNCNBWZHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.913912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7323897
• LogD (pH = 7.4): 2.3984573
• Log P: 2.4190993
• Molar Refractivity: 113.3181 cm^3
• Polarizability: 44.12372 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -4.05
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8