2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

• ChemBase ID: 429932
• Molecular Formular: C23H29N3O4
• Molecular Mass: 411.49406
• Monoisotopic Mass: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(c(cc1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(CCNC(=O)CC2C(=O)NCCN2Cc2ccccc2)ccc1OC
• InChI: InChI=1S/C23H29N3O4/c1-29-20-9-8-17(14-21(20)30-2)10-11-24-22(27)15-19-23(28)25-12-13-26(19)16-18-6-4-3-5-7-18/h3-9,14,19H,10-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: FDUBCBXPKMMUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.071986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5260021
• LogD (pH = 7.4): 1.6121211
• Log P: 1.679312
• Molar Refractivity: 114.9774 cm^3
• Polarizability: 44.74644 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -1.98
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7