4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 691644
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: C1(N(CCN(C1)Cc1cc(C(=O)O)c(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C15H20N2O5/c1-16-5-6-17(9-12(16)15(20)21)8-10-3-4-13(22-2)11(7-10)14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: LUZHAVGDVRUAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-(3-carboxy-4-methoxybenzyl)-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.18491353
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.3839118
• LogD (pH = 7.4): -5.0054936
• Log P: -1.9648693
• Molar Refractivity: 80.2001 cm^3
• Polarizability: 30.957647 Å^3
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.04
• LOG S: -3.48
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 5