methyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate

• ChemBase ID: 238495
• Molecular Formular: C14H15Cl2NO3
• Molecular Mass: 316.1798
• Monoisotopic Mass: 315.04289871
• SMILES: C(=O)(N1CCC(C(=O)OC)CC1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H15Cl2NO3/c1-20-14(19)9-4-6-17(7-5-9)13(18)10-2-3-11(15)12(16)8-10/h2-3,8-9H,4-7H2,1H3
• InChIKey: PJYQRGXTXWSQAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate
• Synonyms: methyl 1-[(3,4-dichlorophenyl)carbonyl]piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD02861994
• PubChem SID: 164294405
• PubChem CID: 5169854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6983314
• LogD (pH = 7.4): 2.6983323
• Log P: 2.6983323
• Molar Refractivity: 77.6904 cm^3
• Polarizability: 29.968786 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 2.067

Product Information

• Purity: 95%