3-(4-methoxy-3,5-dimethylbenzoyl)-1-phenylmethanesulfonylpiperidine

• ChemBase ID: 406104
• Molecular Formular: C22H27NO4S
• Molecular Mass: 401.51908
• Monoisotopic Mass: 401.16607935
• SMILES: S(=O)(=O)(N1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1)Cc1ccccc1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C22H27NO4S/c1-16-12-20(13-17(2)22(16)27-3)21(24)19-10-7-11-23(14-19)28(25,26)15-18-8-5-4-6-9-18/h4-6,8-9,12-13,19H,7,10-11,14-15H2,1-3H3
• InChIKey: LPYUOFTXANLMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-phenylmethanesulfonylpiperidine
• IUPAC Traditional name: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-phenylmethanesulfonylpiperidine
• Synonyms: [1-(benzylsulfonyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.481499
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6411936
• LogD (pH = 7.4): 3.6411936
• Log P: 3.6411936
• Molar Refractivity: 111.1873 cm^3
• Polarizability: 43.49176 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.75
• LOG S: -4.71
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4