1-(ethanesulfonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 473488
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S(=O)(=O)(N1CCC(C(=O)O)(Oc2c(nccc2)C)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)(Oc1cccnc1C)C(=O)O
• InChI: InChI=1S/C14H20N2O5S/c1-3-22(19,20)16-9-6-14(7-10-16,13(17)18)21-12-5-4-8-15-11(12)2/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,17,18)
• InChIKey: PYXSUWCSEURFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(ethanesulfonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 1-(ethylsulfonyl)-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.207401
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.139803
• LogD (pH = 7.4): -3.4456205
• Log P: -1.897742
• Molar Refractivity: 79.2759 cm^3
• Polarizability: 31.820429 Å^3
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.42
• LOG S: -2.41
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4