4-{[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}benzoic acid

• ChemBase ID: 373020
• Molecular Formular: C19H20N2O4
• Molecular Mass: 340.3731
• Monoisotopic Mass: 340.14230713
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(C(=O)O)cc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-25-17-4-2-3-16(11-17)21-10-9-20(13-18(21)22)12-14-5-7-15(8-6-14)19(23)24/h2-8,11H,9-10,12-13H2,1H3,(H,23,24)
• InChIKey: FEOVBWYNAOODQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[4-(3-methoxyphenyl)-3-oxopiperazin-1-yl]methyl}benzoic acid
• Synonyms: 4-{[4-(3-methoxyphenyl)-3-oxo-1-piperazinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6657624
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.015234502
• LogD (pH = 7.4): -1.0741638
• Log P: 0.0383015
• Molar Refractivity: 93.8289 cm^3
• Polarizability: 35.969616 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.37
• LOG S: -3.71
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5