1-(benzenesulfonyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase ID: 865744
• Molecular Formular: C19H22N2O5S
• Molecular Mass: 390.45338
• Monoisotopic Mass: 390.12494281
• SMILES: S(=O)(=O)(N1CCC(Oc2c(nc(cc2)C)C)(C(=O)O)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(c(n1)C)OC1(CCN(CC1)S(=O)(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N2O5S/c1-14-8-9-17(15(2)20-14)26-19(18(22)23)10-12-21(13-11-19)27(24,25)16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3,(H,22,23)
• InChIKey: HFNYEZFCNDHUCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-[(2,6-dimethylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• Synonyms: 4-[(2,6-dimethylpyridin-3-yl)oxy]-1-(phenylsulfonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0829048
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7445238
• LogD (pH = 7.4): -1.6976707
• Log P: -0.691858
• Molar Refractivity: 99.144 cm^3
• Polarizability: 39.393826 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: 3.13
• LOG S: -4.33
• Polar Surface Area: 96.8 Å^2
• Rotatable Bonds: 4