1-(2-aminobenzoyl)piperidin-3-ol

• ChemBase ID: 259388
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(N1CC(O)CCC1)c1c(N)cccc1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccccc1N
• InChI: InChI=1S/C12H16N2O2/c13-11-6-2-1-5-10(11)12(16)14-7-3-4-9(15)8-14/h1-2,5-6,9,15H,3-4,7-8,13H2
• InChIKey: RQGOENZFMFUZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminobenzoyl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-aminobenzoyl)piperidin-3-ol
• Synonyms: 1-[(2-aminophenyl)carbonyl]piperidin-3-ol

Database IDs

• MDL Number: MFCD08443492
• PubChem SID: 164315298
• PubChem CID: 16770198

CALCULATED PROPERTIES

• Acid pKa: 14.8668785
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.86692053
• LogD (pH = 7.4): 0.86776406
• Log P: 0.8677748
• Molar Refractivity: 63.1337 cm^3
• Polarizability: 23.407427 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.022

Product Information

• Purity: 95%