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

• ChemBase ID: 683260
• Molecular Formular: C17H25N3O4
• Molecular Mass: 335.3981
• Monoisotopic Mass: 335.1845063
• SMILES: C1(C(=O)NCCN1C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)CC2N(C)CCNC2=O)ccc1OC
• InChI: InChI=1S/C17H25N3O4/c1-20-9-8-19-17(22)13(20)11-16(21)18-7-6-12-4-5-14(23-2)15(10-12)24-3/h4-5,10,13H,6-9,11H2,1-3H3,(H,18,21)(H,19,22)
• InChIKey: LIZVSADUUJFAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.988848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.134894
• LogD (pH = 7.4): -0.103107125
• Log P: -0.045161143
• Molar Refractivity: 90.3648 cm^3
• Polarizability: 35.17918 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -0.64
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5