N-ethyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 709271
• Molecular Formular: C18H27N3O3
• Molecular Mass: 333.42528
• Monoisotopic Mass: 333.20524174
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C18H27N3O3/c1-5-19-17(22)10-15-18(23)20-8-9-21(15)11-14-6-7-16(24-4)13(3)12(14)2/h6-7,15H,5,8-11H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: NRSZPDXAICJOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-ethyl-2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-ethyl-2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108748
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12216859
• LogD (pH = 7.4): 1.1501553
• Log P: 1.2074996
• Molar Refractivity: 93.9776 cm^3
• Polarizability: 36.16717 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -2.21
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6