3-ethyl-1-(4-methanesulfonylbenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 663205
• Molecular Formular: C16H21NO5S
• Molecular Mass: 339.40664
• Monoisotopic Mass: 339.11404378
• SMILES: S(=O)(=O)(c1ccc(C(=O)N2CC(C(=O)O)(CCC2)CC)cc1)C
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1ccc(cc1)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H21NO5S/c1-3-16(15(19)20)9-4-10-17(11-16)14(18)12-5-7-13(8-6-12)23(2,21)22/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)
• InChIKey: XGWWUQVMNNNZHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(4-methanesulfonylbenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-(4-methanesulfonylbenzoyl)piperidine-3-carboxylic acid
• Synonyms: 3-ethyl-1-[4-(methylsulfonyl)benzoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6018908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5523965
• LogD (pH = 7.4): -2.0012348
• Log P: 1.3411479
• Molar Refractivity: 86.2633 cm^3
• Polarizability: 33.733223 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -1.91
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 4