1-(2,5-dimethoxybenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 550548
• Molecular Formular: C14H19NO7S
• Molecular Mass: 345.36816
• Monoisotopic Mass: 345.08822295
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N1CCC(CC1)(O)C(=O)O)OC
• InChI: InChI=1S/C14H19NO7S/c1-21-10-3-4-11(22-2)12(9-10)23(19,20)15-7-5-14(18,6-8-15)13(16)17/h3-4,9,18H,5-8H2,1-2H3,(H,16,17)
• InChIKey: WTGXMAHPDYHMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethoxybenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2,5-dimethoxybenzenesulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-[(2,5-dimethoxyphenyl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5945027
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.077945
• LogD (pH = 7.4): -3.7715852
• Log P: -0.26452377
• Molar Refractivity: 80.7844 cm^3
• Polarizability: 32.287823 Å^3
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.78
• LOG S: -1.99
• Polar Surface Area: 113.37 Å^2
• Rotatable Bonds: 4