3-(4-phenylbenzoyl)-1-(prop-2-ene-1-sulfonyl)piperidine

• ChemBase ID: 829304
• Molecular Formular: C21H23NO3S
• Molecular Mass: 369.47722
• Monoisotopic Mass: 369.1398646
• SMILES: S(=O)(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H23NO3S/c1-2-15-26(24,25)22-14-6-9-20(16-22)21(23)19-12-10-18(11-13-19)17-7-4-3-5-8-17/h2-5,7-8,10-13,20H,1,6,9,14-16H2
• InChIKey: DGWHIPQFMSHOQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylbenzoyl)-1-(prop-2-ene-1-sulfonyl)piperidine
• IUPAC Traditional name: 3-(4-phenylbenzoyl)-1-(prop-2-ene-1-sulfonyl)piperidine
• Synonyms: [1-(allylsulfonyl)-3-piperidinyl](4-biphenylyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.237194
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4260242
• LogD (pH = 7.4): 3.4260242
• Log P: 3.4260242
• Molar Refractivity: 104.328 cm^3
• Polarizability: 42.252098 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.44
• LOG S: -4.5
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5