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

• ChemBase ID: 403887
• Molecular Formular: C16H22FNO2S
• Molecular Mass: 311.4147832
• Monoisotopic Mass: 311.13552817
• SMILES: S(=O)(=O)(CC1CN(C/C=C/c2ccc(F)cc2)CCC1)C
• Canonical SMILES: Fc1ccc(cc1)/C=C/CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C16H22FNO2S/c1-21(19,20)13-15-5-3-11-18(12-15)10-2-4-14-6-8-16(17)9-7-14/h2,4,6-9,15H,3,5,10-13H2,1H3/b4-2+
• InChIKey: XALLTJKWIDJMBC-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.619997
• LogD (pH = 7.4): 1.7759745
• Log P: 1.8572718
• Molar Refractivity: 85.7679 cm^3
• Polarizability: 33.20251 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.87
• LOG S: -2.06
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5