1-[(3-methylquinolin-8-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase ID: 253426
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: S(=O)(=O)(c1c2ncc(cc2ccc1)C)N1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)S(=O)(=O)c1cccc2c1ncc(c2)C
• InChI: InChI=1S/C16H18N2O4S/c1-11-9-13-3-2-4-14(15(13)17-10-11)23(21,22)18-7-5-12(6-8-18)16(19)20/h2-4,9-10,12H,5-8H2,1H3,(H,19,20)
• InChIKey: YETBCPMIVJVANJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylquinolin-8-yl)sulfonyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-methylquinolin-8-ylsulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3-methylquinolin-8-yl)sulfonyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09040498
• PubChem SID: 164309336
• PubChem CID: 16227811

CALCULATED PROPERTIES

• Acid pKa: 3.585224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14040136
• LogD (pH = 7.4): -1.5778853
• Log P: 1.7708154
• Molar Refractivity: 85.3537 cm^3
• Polarizability: 34.82977 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.511

Product Information

• Purity: 95%