3-(3,4-dimethoxybenzoyl)-1-phenylmethanesulfonylpiperidine

• ChemBase ID: 366429
• Molecular Formular: C21H25NO5S
• Molecular Mass: 403.4919
• Monoisotopic Mass: 403.14534391
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C21H25NO5S/c1-26-19-11-10-17(13-20(19)27-2)21(23)18-9-6-12-22(14-18)28(24,25)15-16-7-4-3-5-8-16/h3-5,7-8,10-11,13,18H,6,9,12,14-15H2,1-2H3
• InChIKey: HQBPXHXCWIVNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)-1-phenylmethanesulfonylpiperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)-1-phenylmethanesulfonylpiperidine
• Synonyms: [1-(benzylsulfonyl)-3-piperidinyl](3,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.290096
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4566796
• LogD (pH = 7.4): 2.4566796
• Log P: 2.4566796
• Molar Refractivity: 107.5681 cm^3
• Polarizability: 42.494507 Å^3
• Polar Surface Area: 72.91 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0
• Log P: 3.43
• LOG S: -3.42
• Polar Surface Area: 72.91 Å^2