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

• ChemBase ID: 707544
• Molecular Formular: C17H25N3O3
• Molecular Mass: 319.3987
• Monoisotopic Mass: 319.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1cc(c(cc1)OC)C
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C17H25N3O3/c1-4-18-16(21)10-14-17(22)19-7-8-20(14)11-13-5-6-15(23-3)12(2)9-13/h5-6,9,14H,4,7-8,10-11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: NTCUHAFBKNOFBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.034424
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17385092
• LogD (pH = 7.4): 0.6604651
• Log P: 0.69407827
• Molar Refractivity: 88.9364 cm^3
• Polarizability: 34.404613 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: 0.22
• LOG S: -3.03
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6