2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 606716
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)N)cc(c1)OC
• InChI: InChI=1S/C15H21N3O4/c1-21-11-5-10(6-12(7-11)22-2)9-18-4-3-17-15(20)13(18)8-14(16)19/h5-7,13H,3-4,8-9H2,1-2H3,(H2,16,19)(H,17,20)
• InChIKey: XHTHWYNNACVBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: 2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: 2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808655
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0414201
• LogD (pH = 7.4): -0.5685618
• Log P: -0.5574984
• Molar Refractivity: 80.7131 cm^3
• Polarizability: 31.507664 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.53
• LOG S: -1.45
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6