1-(3-chlorobenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 37655
• Molecular Formular: C13H14ClNO3
• Molecular Mass: 267.70816
• Monoisotopic Mass: 267.06622099
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1cc(Cl)ccc1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C13H14ClNO3/c14-11-3-1-2-10(8-11)12(16)15-6-4-9(5-7-15)13(17)18/h1-3,8-9H,4-7H2,(H,17,18)
• InChIKey: VVWYNFSSQNAKLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorobenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-chlorobenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-Chlorobenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 401581-33-7
• MDL Number: MFCD03015383
• PubChem SID: 161000962
• PubChem CID: 888587

CALCULATED PROPERTIES

• Acid pKa: 3.876695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32018694
• LogD (pH = 7.4): -1.2771033
• Log P: 1.9483936
• Molar Refractivity: 68.1165 cm^3
• Polarizability: 25.934103 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false