ethyl 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 420021
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: C1(C(=O)OCC)(Cc2cc(Cl)ccc2)CNCCC1
• Canonical SMILES: CCOC(=O)C1(CCCNC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C15H20ClNO2/c1-2-19-14(18)15(7-4-8-17-11-15)10-12-5-3-6-13(16)9-12/h3,5-6,9,17H,2,4,7-8,10-11H2,1H3
• InChIKey: QGQOYLSKUNZKGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzyl)piperidine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17955598
• LogD (pH = 7.4): 1.5371612
• Log P: 3.2772732
• Molar Refractivity: 76.4408 cm^3
• Polarizability: 30.326698 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.73
• LOG S: -3.43
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5