ethyl 1-(but-3-enoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate

• ChemBase ID: 340332
• Molecular Formular: C21H29NO3
• Molecular Mass: 343.45986
• Monoisotopic Mass: 343.21474379
• SMILES: C1(CN(C(=O)CC=C)CCC1)(C(=O)OCC)CCCc1ccccc1
• Canonical SMILES: C=CCC(=O)N1CCCC(C1)(CCCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C21H29NO3/c1-3-10-19(23)22-16-9-15-21(17-22,20(24)25-4-2)14-8-13-18-11-6-5-7-12-18/h3,5-7,11-12H,1,4,8-10,13-17H2,2H3
• InChIKey: MSXXZGMNSZBFMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(but-3-enoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(but-3-enoyl)-3-(3-phenylpropyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(3-butenoyl)-3-(3-phenylpropyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0134244
• LogD (pH = 7.4): 4.013425
• Log P: 4.013425
• Molar Refractivity: 99.6759 cm^3
• Polarizability: 38.87856 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.3
• LOG S: -4.16
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 7