2-(2-methoxyphenoxy)-N-{[1-(prop-2-ene-1-sulfonyl)piperidin-3-yl]methyl}acetamide

• ChemBase ID: 505191
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(N1CC(CNC(=O)COc2c(OC)cccc2)CCC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC(C1)CNC(=O)COc1ccccc1OC
• InChI: InChI=1S/C18H26N2O5S/c1-3-11-26(22,23)20-10-6-7-15(13-20)12-19-18(21)14-25-17-9-5-4-8-16(17)24-2/h3-5,8-9,15H,1,6-7,10-14H2,2H3,(H,19,21)
• InChIKey: YGVVQXIKVVXOFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-N-{[1-(prop-2-ene-1-sulfonyl)piperidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-N-{[1-(prop-2-ene-1-sulfonyl)piperidin-3-yl]methyl}acetamide
• Synonyms: N-{[1-(allylsulfonyl)-3-piperidinyl]methyl}-2-(2-methoxyphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.816582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6869558
• LogD (pH = 7.4): 0.6869558
• Log P: 0.6869558
• Molar Refractivity: 99.1169 cm^3
• Polarizability: 39.37479 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.21
• LOG S: -2.8
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7