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

• ChemBase ID: 756709
• Molecular Formular: C19H24ClNO3
• Molecular Mass: 349.85176
• Monoisotopic Mass: 349.14447131
• SMILES: C1(CN(C(=O)CC=C)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C19H24ClNO3/c1-3-7-17(22)21-11-6-10-19(14-21,18(23)24-4-2)13-15-8-5-9-16(20)12-15/h3,5,8-9,12H,1,4,6-7,10-11,13-14H2,2H3
• InChIKey: BZALPFZAEORDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7283318
• LogD (pH = 7.4): 3.728332
• Log P: 3.728332
• Molar Refractivity: 95.2787 cm^3
• Polarizability: 37.14151 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.1
• LOG S: -3.98
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5