ethyl 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase ID: 371623
• Molecular Formular: C20H28FNO3
• Molecular Mass: 349.4396232
• Monoisotopic Mass: 349.20532198
• SMILES: C1(C(=O)OCC)(CN(C/C=C/c2ccc(F)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C/C=C/c1ccc(cc1)F)C(=O)OCC
• InChI: InChI=1S/C20H28FNO3/c1-3-25-19(23)20(12-15-24-2)11-5-14-22(16-20)13-4-6-17-7-9-18(21)10-8-17/h4,6-10H,3,5,11-16H2,1-2H3/b6-4+
• InChIKey: BQMSMHLQTAWPNK-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-3-(2-methoxyethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-(2-methoxyethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77150804
• LogD (pH = 7.4): 2.530352
• Log P: 3.6060112
• Molar Refractivity: 98.6632 cm^3
• Polarizability: 37.850956 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.28
• LOG S: -3.27
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6