3-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid

• ChemBase ID: 693070
• Molecular Formular: C13H21N3O5S
• Molecular Mass: 331.38794
• Monoisotopic Mass: 331.12019179
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1CC(C(=O)O)(CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)S(=O)(=O)c1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C13H21N3O5S/c1-15-9-11(8-14-15)22(19,20)16-6-3-4-13(10-16,12(17)18)5-7-21-2/h8-9H,3-7,10H2,1-2H3,(H,17,18)
• InChIKey: XHROHGAVRPAQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyethyl)-1-(1-methylpyrazol-4-ylsulfonyl)piperidine-3-carboxylic acid
• Synonyms: 3-(2-methoxyethyl)-1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.33
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.13

JChem

• Molar Refractivity: 90.9225 cm^3
• Polarizability: 31.408194 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.5615058
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0423026
• LogD (pH = 7.4): -3.4656754
• Log P: -0.10946227