3-ethyl-1-[(2-fluorophenyl)methanesulfonyl]piperidine-3-carboxylic acid

• ChemBase ID: 589739
• Molecular Formular: C15H20FNO4S
• Molecular Mass: 329.3870032
• Monoisotopic Mass: 329.10970735
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CCC1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCC1(CCCN(C1)S(=O)(=O)Cc1ccccc1F)C(=O)O
• InChI: InChI=1S/C15H20FNO4S/c1-2-15(14(18)19)8-5-9-17(11-15)22(20,21)10-12-6-3-4-7-13(12)16/h3-4,6-7H,2,5,8-11H2,1H3,(H,18,19)
• InChIKey: WYUIHXGCNBVVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-[(2-fluorophenyl)methanesulfonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-[(2-fluorophenyl)methanesulfonyl]piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-[(2-fluorobenzyl)sulfonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 31.766304 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9435143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5972852
• LogD (pH = 7.4): -1.0294993
• Log P: 2.161068
• Molar Refractivity: 80.143 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.76
• LOG S: -3.56