3-(2-phenylethyl)-1-(prop-2-ene-1-sulfonyl)piperidine

• ChemBase ID: 767090
• Molecular Formular: C16H23NO2S
• Molecular Mass: 293.42432
• Monoisotopic Mass: 293.14494998
• SMILES: S(=O)(=O)(N1CC(CCc2ccccc2)CCC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C16H23NO2S/c1-2-13-20(18,19)17-12-6-9-16(14-17)11-10-15-7-4-3-5-8-15/h2-5,7-8,16H,1,6,9-14H2
• InChIKey: RYNSITDRHPNLGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-1-(prop-2-ene-1-sulfonyl)piperidine
• IUPAC Traditional name: 3-(2-phenylethyl)-1-(prop-2-ene-1-sulfonyl)piperidine
• Synonyms: 1-(allylsulfonyl)-3-(2-phenylethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0338218
• LogD (pH = 7.4): 3.0338218
• Log P: 3.0338218
• Molar Refractivity: 83.0574 cm^3
• Polarizability: 33.005173 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: 3.82
• LOG S: -3.89
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5