1-[2-methyl-5-(piperidine-1-sulfonyl)benzoyl]piperidine-4-carboxylic acid

• ChemBase ID: 77421
• Molecular Formular: C19H26N2O5S
• Molecular Mass: 394.48514
• Monoisotopic Mass: 394.15624294
• SMILES: S(=O)(=O)(c1ccc(c(c1)C(=O)N1CCC(C(=O)O)CC1)C)N1CCCCC1
• Canonical SMILES: O=C(c1cc(ccc1C)S(=O)(=O)N1CCCCC1)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C19H26N2O5S/c1-14-5-6-16(27(25,26)21-9-3-2-4-10-21)13-17(14)18(22)20-11-7-15(8-12-20)19(23)24/h5-6,13,15H,2-4,7-12H2,1H3,(H,23,24)
• InChIKey: FBBZMAYASDKWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methyl-5-(piperidine-1-sulfonyl)benzoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-methyl-5-(piperidine-1-sulfonyl)benzoyl]piperidine-4-carboxylic acid
• Synonyms: 1-[2-Methyl-5-(piperidin-1-ylsulphonyl)benzoyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09998345
• PubChem SID: 162042294
• PubChem CID: 24220782

CALCULATED PROPERTIES

• Acid pKa: 3.5376449
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19409774
• LogD (pH = 7.4): -1.602331
• Log P: 1.7615193
• Molar Refractivity: 102.4462 cm^3
• Polarizability: 39.590862 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant