ethyl 3-[(3-chlorophenyl)methyl]-1-(pent-4-enoyl)piperidine-3-carboxylate

• ChemBase ID: 642754
• Molecular Formular: C20H26ClNO3
• Molecular Mass: 363.87834
• Monoisotopic Mass: 363.16012138
• SMILES: C1(CN(C(=O)CCC=C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCCC(=O)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C20H26ClNO3/c1-3-5-10-18(23)22-12-7-11-20(15-22,19(24)25-4-2)14-16-8-6-9-17(21)13-16/h3,6,8-9,13H,1,4-5,7,10-12,14-15H2,2H3
• InChIKey: MCUSBROGMVMAKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(3-chlorophenyl)methyl]-1-(pent-4-enoyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(3-chlorophenyl)methyl]-1-(pent-4-enoyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-(3-chlorobenzyl)-1-(4-pentenoyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1729
• LogD (pH = 7.4): 4.1729007
• Log P: 4.1729007
• Molar Refractivity: 99.8797 cm^3
• Polarizability: 38.979874 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.43
• LOG S: -4.49
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6