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

• ChemBase ID: 829517
• Molecular Formular: C17H24FNO
• Molecular Mass: 277.3769632
• Monoisotopic Mass: 277.18419261
• SMILES: N1(CC(CCC1)CCOC)C/C=C/c1ccc(F)cc1
• Canonical SMILES: COCCC1CCCN(C1)C/C=C/c1ccc(cc1)F
• InChI: InChI=1S/C17H24FNO/c1-20-13-10-16-5-3-12-19(14-16)11-2-4-15-6-8-17(18)9-7-15/h2,4,6-9,16H,3,5,10-14H2,1H3/b4-2+
• InChIKey: ZRFZSHSDZQPUBQ-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41178653
• LogD (pH = 7.4): 2.0665271
• Log P: 3.5336156
• Molar Refractivity: 83.0302 cm^3
• Polarizability: 31.556509 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.31
• LOG S: -3.04
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 6