3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase ID: 783564
• Molecular Formular: C17H25NO3S
• Molecular Mass: 323.4503
• Monoisotopic Mass: 323.15551467
• SMILES: S1(=O)(=O)C=CC(CC(=O)N2C(CC=C)(CC=C)CCCC2)C1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H25NO3S/c1-3-8-17(9-4-2)10-5-6-11-18(17)16(19)13-15-7-12-22(20,21)14-15/h3-4,7,12,15H,1-2,5-6,8-11,13-14H2
• InChIKey: RPETVITWGQILGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC Traditional name: 3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• Synonyms: 2,2-diallyl-1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.777069
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5000973
• LogD (pH = 7.4): 1.5001006
• Log P: 1.5001007
• Molar Refractivity: 89.8193 cm^3
• Polarizability: 35.2422 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.4
• LOG S: -1.9
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6