2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}acetic acid

• ChemBase ID: 432952
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: N1(CC(=O)O)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: OC(=O)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C15H21NO3/c17-14-8-5-12(6-9-14)4-7-13-3-1-2-10-16(13)11-15(18)19/h5-6,8-9,13,17H,1-4,7,10-11H2,(H,18,19)
• InChIKey: AKDLSGJUQHFHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}acetic acid
• IUPAC Traditional name: {2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}acetic acid
• Synonyms: {2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7970176
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0017073957
• LogD (pH = 7.4): 9.062906E-4
• Log P: 0.0017322126
• Molar Refractivity: 73.8344 cm^3
• Polarizability: 28.738237 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.5
• LOG S: -3.04
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 5