{1-[2-(benzenesulfonyl)ethyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase ID: 833429
• Molecular Formular: C17H25NO3S
• Molecular Mass: 323.4503
• Monoisotopic Mass: 323.15551467
• SMILES: S(=O)(=O)(CCN1CC(CC=C)(CO)CCC1)c1ccccc1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H25NO3S/c1-2-9-17(15-19)10-6-11-18(14-17)12-13-22(20,21)16-7-4-3-5-8-16/h2-5,7-8,19H,1,6,9-15H2
• InChIKey: UTKGASINRKDQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[2-(benzenesulfonyl)ethyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[2-(benzenesulfonyl)ethyl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• Synonyms: {3-allyl-1-[2-(phenylsulfonyl)ethyl]piperidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6051632
• LogD (pH = 7.4): 1.7933049
• Log P: 1.8821061
• Molar Refractivity: 89.6166 cm^3
• Polarizability: 35.895206 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.16
• LOG S: -2.4
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 7