2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetic acid

• ChemBase ID: 37776
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: C1N(CCC(C1)CC(=O)O)C(=O)c1c(cccc1)Cl
• Canonical SMILES: OC(=O)CC1CCN(CC1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C14H16ClNO3/c15-12-4-2-1-3-11(12)14(19)16-7-5-10(6-8-16)9-13(17)18/h1-4,10H,5-9H2,(H,17,18)
• InChIKey: VYHKDHOWJOSDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-chlorobenzoyl)piperidin-4-yl]acetic acid
• IUPAC Traditional name: [1-(2-chlorobenzoyl)piperidin-4-yl]acetic acid
• Synonyms: [1-(2-Chlorobenzoyl)piperidin-4-yl]acetic acid

Database IDs

• MDL Number: MFCD12028280
• PubChem SID: 161001083
• PubChem CID: 25220655

CALCULATED PROPERTIES

• Acid pKa: 3.925295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5556561
• LogD (pH = 7.4): -1.0633523
• Log P: 2.136995
• Molar Refractivity: 72.6916 cm^3
• Polarizability: 27.777987 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false