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

• ChemBase ID: 273619
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: C(=O)(N1CC(O)CCC1)c1c(Cl)cccc1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C12H14ClNO2/c13-11-6-2-1-5-10(11)12(16)14-7-3-4-9(15)8-14/h1-2,5-6,9,15H,3-4,7-8H2
• InChIKey: NIABGTHHLANHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11738633
• PubChem SID: 164329529
• PubChem CID: 45842396

CALCULATED PROPERTIES

• Acid pKa: 14.8668785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6507452
• LogD (pH = 7.4): 1.6507454
• Log P: 1.6507454
• Molar Refractivity: 63.2381 cm^3
• Polarizability: 24.170742 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%