ethyl 4-{3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonyl}piperidine-1-carboxylate

• ChemBase ID: 164512
• Molecular Formular: C22H25ClN2O3
• Molecular Mass: 400.8985
• Monoisotopic Mass: 400.15537035
• SMILES: c1cnc(c(c1)CCc1cccc(c1)Cl)C(=O)C1CCN(CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)C(=O)c1ncccc1CCc1cccc(c1)Cl
• InChI: InChI=1S/C22H25ClN2O3/c1-2-28-22(27)25-13-10-18(11-14-25)21(26)20-17(6-4-12-24-20)9-8-16-5-3-7-19(23)15-16/h3-7,12,15,18H,2,8-11,13-14H2,1H3
• InChIKey: DMIPADIONWGFNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonyl}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonyl}piperidine-1-carboxylate
• Synonyms: 4-[[3-[2-(3-Chlorophenyl)ethyl]-2-pyridinyl]carbonyl]-1-piperidinecarboxylic AcidEthyl Ester

Database IDs

• CAS Number: 107256-32-6
• PubChem SID: 162258647
• PubChem CID: 19846461

CALCULATED PROPERTIES

• Acid pKa: 15.24896
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.527367
• LogD (pH = 7.4): 4.529076
• Log P: 4.529098
• Molar Refractivity: 109.4446 cm^3
• Polarizability: 42.232285 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C378100

Loratadine intermediate, as antiallergic agent.