4-hydroxy-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 626658
• Molecular Formular: C16H23NO6S
• Molecular Mass: 357.42192
• Monoisotopic Mass: 357.12460846
• SMILES: S(=O)(=O)(c1c(c(c(cc1C)OC)C)C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: COc1cc(C)c(c(c1C)C)S(=O)(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C16H23NO6S/c1-10-9-13(23-4)11(2)12(3)14(10)24(21,22)17-7-5-16(20,6-8-17)15(18)19/h9,20H,5-8H2,1-4H3,(H,18,19)
• InChIKey: IEVQJRKKMSCOCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1193147
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9192908
• LogD (pH = 7.4): -2.0251806
• Log P: 1.4334117
• Molar Refractivity: 89.4448 cm^3
• Polarizability: 34.985462 Å^3
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.36
• LOG S: -3.43
• Polar Surface Area: 104.14 Å^2
• Rotatable Bonds: 3