1-[(3-carboxy-4-hydroxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylic acid

• ChemBase ID: 694991
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(C(=O)O)(CC1)CCOC)O
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(c(c1)C(=O)O)O)C(=O)O
• InChI: InChI=1S/C17H23NO6/c1-24-9-6-17(16(22)23)4-7-18(8-5-17)11-12-2-3-14(19)13(10-12)15(20)21/h2-3,10,19H,4-9,11H2,1H3,(H,20,21)(H,22,23)
• InChIKey: BWIGNGFHRDEROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-carboxy-4-hydroxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-carboxy-4-hydroxyphenyl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-carboxy-4-hydroxybenzyl)-4-(2-methoxyethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2802837
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.1734593
• LogD (pH = 7.4): -3.7769992
• Log P: -0.6410847
• Molar Refractivity: 88.0016 cm^3
• Polarizability: 33.75179 Å^3
• Polar Surface Area: 107.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.58
• LOG S: -4.5
• Polar Surface Area: 107.3 Å^2
• Rotatable Bonds: 7