2-(2-methoxyphenyl)-2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid

• ChemBase ID: 432969
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: N1(C(c2c(OC)cccc2)C(=O)O)CC(=O)N(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C21H24N2O5/c1-27-16-7-5-6-15(12-16)13-22-10-11-23(14-19(22)24)20(21(25)26)17-8-3-4-9-18(17)28-2/h3-9,12,20H,10-11,13-14H2,1-2H3,(H,25,26)
• InChIKey: WZUBFWPVUPPCBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-2-{4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl}acetic acid
• IUPAC Traditional name: (2-methoxyphenyl)({4-[(3-methoxyphenyl)methyl]-3-oxopiperazin-1-yl})acetic acid
• Synonyms: [4-(3-methoxybenzyl)-3-oxopiperazin-1-yl](2-methoxyphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7551248
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15710503
• LogD (pH = 7.4): -1.3158561
• Log P: 0.8355925
• Molar Refractivity: 103.7008 cm^3
• Polarizability: 40.37563 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.73
• LOG S: -6.4
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 7