3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(E)-2-phenylethenesulfonyl]piperidine

• ChemBase ID: 330443
• Molecular Formular: C21H21NO5S
• Molecular Mass: 399.46014
• Monoisotopic Mass: 399.11404378
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1)/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C21H21NO5S/c23-21(17-8-9-19-20(13-17)27-15-26-19)18-7-4-11-22(14-18)28(24,25)12-10-16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,18H,4,7,11,14-15H2/b12-10+
• InChIKey: GDEHCZPTLNXBSL-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(E)-2-phenylethenesulfonyl]piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(E)-2-phenylethenesulfonyl]piperidine
• Synonyms: 1,3-benzodioxol-5-yl(1-{[(E)-2-phenylvinyl]sulfonyl}-3-piperidinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.242708
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.85408
• LogD (pH = 7.4): 2.85408
• Log P: 2.85408
• Molar Refractivity: 105.5977 cm^3
• Polarizability: 41.59752 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.87
• LOG S: -3.6
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4