2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-diethylacetamide

• ChemBase ID: 502208
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC)CC
• InChI: InChI=1S/C19H29N3O4/c1-5-21(6-2)18(23)12-15-19(24)20-9-10-22(15)13-14-7-8-16(25-3)17(11-14)26-4/h7-8,11,15H,5-6,9-10,12-13H2,1-4H3,(H,20,24)
• InChIKey: UFBKZAUSIVOBIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-diethylacetamide
• IUPAC Traditional name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N,N-diethylacetamide
• Synonyms: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N,N-diethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91634
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.08509068
• LogD (pH = 7.4): 0.59106624
• Log P: 0.6034696
• Molar Refractivity: 100.0037 cm^3
• Polarizability: 38.849636 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.04
• LOG S: -3.19
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8