4-(3,4-dimethoxybenzoyl)piperazine-2-carboxylic acid

• ChemBase ID: 445887
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: N1(C(=O)c2cc(c(cc2)OC)OC)CC(C(=O)O)NCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C14H18N2O5/c1-20-11-4-3-9(7-12(11)21-2)13(17)16-6-5-15-10(8-16)14(18)19/h3-4,7,10,15H,5-6,8H2,1-2H3,(H,18,19)
• InChIKey: UUDKAKGMTJCWBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethoxybenzoyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(3,4-dimethoxybenzoyl)piperazine-2-carboxylic acid
• Synonyms: 4-(3,4-dimethoxybenzoyl)piperazine-2-carboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 2
• Log P: 0.56
• LOG S: -3.9

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.84970295
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3601139
• LogD (pH = 7.4): -2.4781601
• Log P: -2.3586307
• Molar Refractivity: 74.4415 cm^3
• Polarizability: 28.806742 Å^3
• Polar Surface Area: 88.1 Å^2