4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid

• ChemBase ID: 30348
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: C(=O)(c1ccc(OCC(CN2CCC(CC2)C)O)cc1)O
• Canonical SMILES: OC(CN1CCC(CC1)C)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H23NO4/c1-12-6-8-17(9-7-12)10-14(18)11-21-15-4-2-13(3-5-15)16(19)20/h2-5,12,14,18H,6-11H2,1H3,(H,19,20)
• InChIKey: GKZJOLCUGLMVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
• IUPAC Traditional name: 4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
• Synonyms: 4-[2-Hydroxy-3-(4-methyl-piperidin-1-yl)-propoxy]-benzoic acid

Database IDs

• MDL Number: MFCD07788389
• PubChem SID: 160993655
• PubChem CID: 6486810

CALCULATED PROPERTIES

• Acid pKa: 4.27955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74770343
• LogD (pH = 7.4): -0.7361487
• Log P: -0.7309862
• Molar Refractivity: 80.4496 cm^3
• Polarizability: 31.330166 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false