1-(2,3,4-trimethoxybenzoyl)piperazine

• ChemBase ID: 286090
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: c1(C(=O)N2CCNCC2)c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCNCC1
• InChI: InChI=1S/C14H20N2O4/c1-18-11-5-4-10(12(19-2)13(11)20-3)14(17)16-8-6-15-7-9-16/h4-5,15H,6-9H2,1-3H3
• InChIKey: RSGDCVBOCSMOCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4-trimethoxybenzoyl)piperazine
• IUPAC Traditional name: 1-(2,3,4-trimethoxybenzoyl)piperazine
• Synonyms: 1-[(2,3,4-trimethoxyphenyl)carbonyl]piperazine

Database IDs

• MDL Number: MFCD11952928
• PubChem SID: 180671621
• PubChem CID: 19841192

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0117145
• LogD (pH = 7.4): -0.2978243
• Log P: 0.26229608
• Molar Refractivity: 75.0748 cm^3
• Polarizability: 28.915937 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.261

Product Information

• Purity: 95%