2-[1-(3-aminobenzoyl)piperidin-2-yl]ethan-1-ol

• ChemBase ID: 259628
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(N1C(CCO)CCCC1)c1cc(N)ccc1
• Canonical SMILES: OCCC1CCCCN1C(=O)c1cccc(c1)N
• InChI: InChI=1S/C14H20N2O2/c15-12-5-3-4-11(10-12)14(18)16-8-2-1-6-13(16)7-9-17/h3-5,10,13,17H,1-2,6-9,15H2
• InChIKey: IRKAJYDEDQMVPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-aminobenzoyl)piperidin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-aminobenzoyl)piperidin-2-yl]ethanol
• Synonyms: 2-{1-[(3-aminophenyl)carbonyl]piperidin-2-yl}ethan-1-ol

Database IDs

• MDL Number: MFCD09736118
• PubChem SID: 164315538
• PubChem CID: 16789356

CALCULATED PROPERTIES

• Acid pKa: 15.923279
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7197477
• LogD (pH = 7.4): 0.72227097
• Log P: 0.7223032
• Molar Refractivity: 72.6001 cm^3
• Polarizability: 27.083061 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 0.813

Product Information

• Purity: 95%