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

• ChemBase ID: 725566
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC)CC
• InChI: InChI=1S/C19H29N3O3/c1-5-21(6-2)18(23)12-16-19(24)20-9-10-22(16)13-15-7-8-17(25-4)14(3)11-15/h7-8,11,16H,5-6,9-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: SGIRDKBRUFCMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1436405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4157523
• LogD (pH = 7.4): 1.2417307
• Log P: 1.2745622
• Molar Refractivity: 98.5817 cm^3
• Polarizability: 38.082508 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.68
• LOG S: -2.31
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7