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

• ChemBase ID: 649307
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H23N3O4/c1-17-15(20)9-12-16(21)18-6-7-19(12)10-11-4-5-13(22-2)14(8-11)23-3/h4-5,8,12H,6-7,9-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: DOGBGYQAHHWDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.729229
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8799391
• LogD (pH = 7.4): -0.34738472
• Log P: -0.33382234
• Molar Refractivity: 85.6098 cm^3
• Polarizability: 33.342567 Å^3
• Polar Surface Area: 79.9 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: -0.95
• LOG S: -2.04
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6