2-[1-(2-aminobenzoyl)piperidin-2-yl]ethan-1-ol

• ChemBase ID: 256536
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(N1C(CCO)CCCC1)c1c(N)cccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1ccccc1N
• InChI: InChI=1S/C14H20N2O2/c15-13-7-2-1-6-12(13)14(18)16-9-4-3-5-11(16)8-10-17/h1-2,6-7,11,17H,3-5,8-10,15H2
• InChIKey: QJMHDTUHGCVJLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-aminobenzoyl)piperidin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-aminobenzoyl)piperidin-2-yl]ethanol
• Synonyms: 2-[1-(2-aminobenzoyl)piperidin-2-yl]ethanol

Database IDs

• MDL Number: MFCD09732601
• PubChem SID: 164312446
• PubChem CID: 16785864

CALCULATED PROPERTIES

• Acid pKa: 15.923279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3713702
• LogD (pH = 7.4): 1.3722914
• Log P: 1.3723032
• Molar Refractivity: 72.6001 cm^3
• Polarizability: 27.084126 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.813

Product Information

• Purity: 95%