2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid

• ChemBase ID: 840120
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: c1(c(CN2C(CCc3cc(O)ccc3)CCCC2)nccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CCC1CCCCN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C20H24N2O3/c23-17-7-3-5-15(13-17)9-10-16-6-1-2-12-22(16)14-19-18(20(24)25)8-4-11-21-19/h3-5,7-8,11,13,16,23H,1-2,6,9-10,12,14H2,(H,24,25)
• InChIKey: UTAAXFQUQFUDCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)pyridine-3-carboxylic acid
• Synonyms: 2-({2-[2-(3-hydroxyphenyl)ethyl]piperidin-1-yl}methyl)nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1415212
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.77063864
• LogD (pH = 7.4): 0.7475125
• Log P: 0.77101225
• Molar Refractivity: 96.9395 cm^3
• Polarizability: 37.403553 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -2.0
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6