2-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase ID: 629398
• Molecular Formular: C16H23NO6
• Molecular Mass: 325.35692
• Monoisotopic Mass: 325.15253746
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CCC(CC1)(O)CO
• Canonical SMILES: COc1cc(OC)c(c(c1)C(=O)O)CN1CCC(CC1)(O)CO
• InChI: InChI=1S/C16H23NO6/c1-22-11-7-12(15(19)20)13(14(8-11)23-2)9-17-5-3-16(21,10-18)4-6-17/h7-8,18,21H,3-6,9-10H2,1-2H3,(H,19,20)
• InChIKey: KGQNOTHXBRZKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• Synonyms: 2-{[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-3,5-dimethoxybenzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7889664
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.9150376
• LogD (pH = 7.4): -3.06195
• Log P: -2.9148936
• Molar Refractivity: 84.6895 cm^3
• Polarizability: 32.687145 Å^3
• Polar Surface Area: 99.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.11
• LOG S: -1.67
• Polar Surface Area: 99.46 Å^2
• Rotatable Bonds: 6