1-(2-chloroacetyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide

• ChemBase ID: 256698
• Molecular Formular: C14H17ClN2O3
• Molecular Mass: 296.74938
• Monoisotopic Mass: 296.09277009
• SMILES: N1(C(=O)CCl)CCC(C(=O)Nc2c(O)cccc2)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)Nc1ccccc1O
• InChI: InChI=1S/C14H17ClN2O3/c15-9-13(19)17-7-5-10(6-8-17)14(20)16-11-3-1-2-4-12(11)18/h1-4,10,18H,5-9H2,(H,16,20)
• InChIKey: XWNLXNYFCIPPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroacetyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(2-chloroacetyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
• Synonyms: 1-(chloroacetyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide

Database IDs

• MDL Number: MFCD11099443
• PubChem SID: 164312608
• PubChem CID: 39869608

CALCULATED PROPERTIES

• Acid pKa: 8.785346
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1580312
• LogD (pH = 7.4): 1.1408468
• Log P: 1.1582549
• Molar Refractivity: 77.6526 cm^3
• Polarizability: 29.231995 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0050

Product Information

• Purity: 95%