1-(4-fluoro-2-methylbenzenesulfonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase ID: 752234
• Molecular Formular: C16H22FNO5S
• Molecular Mass: 359.4129832
• Monoisotopic Mass: 359.12027203
• SMILES: S(=O)(=O)(N1CC(C(=O)O)(CCC1)CCOC)c1c(cc(cc1)F)C
• Canonical SMILES: COCCC1(CCCN(C1)S(=O)(=O)c1ccc(cc1C)F)C(=O)O
• InChI: InChI=1S/C16H22FNO5S/c1-12-10-13(17)4-5-14(12)24(21,22)18-8-3-6-16(11-18,15(19)20)7-9-23-2/h4-5,10H,3,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: FUHWYMJSEOJKQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-2-methylbenzenesulfonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-fluoro-2-methylbenzenesulfonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(4-fluoro-2-methylphenyl)sulfonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7949426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41172072
• LogD (pH = 7.4): -1.1458968
• Log P: 2.118801
• Molar Refractivity: 87.2767 cm^3
• Polarizability: 34.23244 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -3.6
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 5