3-ethyl-1-(2-methoxy-5-sulfamoylbenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 397209
• Molecular Formular: C16H22N2O6S
• Molecular Mass: 370.42068
• Monoisotopic Mass: 370.11985743
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C(=O)O)(CCC2)CC)c(cc1)OC)N
• Canonical SMILES: CCC1(CCCN(C1)C(=O)c1cc(ccc1OC)S(=O)(=O)N)C(=O)O
• InChI: InChI=1S/C16H22N2O6S/c1-3-16(15(20)21)7-4-8-18(10-16)14(19)12-9-11(25(17,22)23)5-6-13(12)24-2/h5-6,9H,3-4,7-8,10H2,1-2H3,(H,20,21)(H2,17,22,23)
• InChIKey: POXYDKIZCROARC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1-(2-methoxy-5-sulfamoylbenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-ethyl-1-(2-methoxy-5-sulfamoylbenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[5-(aminosulfonyl)-2-methoxybenzoyl]-3-ethylpiperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3558419
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1805575
• LogD (pH = 7.4): -2.4650311
• Log P: 0.94919884
• Molar Refractivity: 90.8808 cm^3
• Polarizability: 35.61855 Å^3
• Polar Surface Area: 127.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.55
• LOG S: -2.37
• Polar Surface Area: 127.0 Å^2
• Rotatable Bonds: 5