3-[2-(3-methoxyphenyl)ethyl]-1-(prop-2-ene-1-sulfonyl)piperidine

• ChemBase ID: 592509
• Molecular Formular: C17H25NO3S
• Molecular Mass: 323.4503
• Monoisotopic Mass: 323.15551467
• SMILES: S(=O)(=O)(N1CC(CCc2cc(OC)ccc2)CCC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C17H25NO3S/c1-3-12-22(19,20)18-11-5-7-16(14-18)10-9-15-6-4-8-17(13-15)21-2/h3-4,6,8,13,16H,1,5,7,9-12,14H2,2H3
• InChIKey: BVRVAASUNRCOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenyl)ethyl]-1-(prop-2-ene-1-sulfonyl)piperidine
• IUPAC Traditional name: 3-[2-(3-methoxyphenyl)ethyl]-1-(prop-2-ene-1-sulfonyl)piperidine
• Synonyms: 1-(allylsulfonyl)-3-[2-(3-methoxyphenyl)ethyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.74
• LOG S: -3.66
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0

JChem

• Molar Refractivity: 89.5206 cm^3
• Polarizability: 35.52288 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8761506
• LogD (pH = 7.4): 2.8761506
• Log P: 2.8761506