4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 409601
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C1(N(CCN(C1)C/C=C/c1c(OC)cccc1)C)C(=O)O
• Canonical SMILES: COc1ccccc1/C=C/CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C16H22N2O3/c1-17-10-11-18(12-14(17)16(19)20)9-5-7-13-6-3-4-8-15(13)21-2/h3-8,14H,9-12H2,1-2H3,(H,19,20)/b7-5+
• InChIKey: AUOSXRJVYVPNRV-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.83603376
• Log P: -0.8245295
• Molar Refractivity: 83.2625 cm^3
• Polarizability: 32.086384 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 0.59751505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8247485

供应商提供(Chembridge)

• Log P: 1.37
• LOG S: -4.56
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1