1-(2-chloro-6-methylbenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 785391
• Molecular Formular: C13H16ClNO5S
• Molecular Mass: 333.78784
• Monoisotopic Mass: 333.0437713
• SMILES: S(=O)(=O)(c1c(Cl)cccc1C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: Cc1cccc(c1S(=O)(=O)N1CCC(CC1)(O)C(=O)O)Cl
• InChI: InChI=1S/C13H16ClNO5S/c1-9-3-2-4-10(14)11(9)21(19,20)15-7-5-13(18,6-8-15)12(16)17/h2-4,18H,5-8H2,1H3,(H,16,17)
• InChIKey: AMYNMZLDIGNDKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-6-methylbenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-chloro-6-methylbenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-[(2-chloro-6-methylphenyl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1111245
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1920264
• LogD (pH = 7.4): -2.2915308
• Log P: 1.1682848
• Molar Refractivity: 77.704 cm^3
• Polarizability: 30.897749 Å^3
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -2.33
• Polar Surface Area: 94.91 Å^2
• Rotatable Bonds: 2