1-[2-({5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}sulfanyl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 233766
• Molecular Formular: C19H20N4O3S
• Molecular Mass: 384.4521
• Monoisotopic Mass: 384.12561152
• SMILES: n12c(nnc1SCC(=O)N1CCC(C(=O)O)CC1)cc(c1c2cccc1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)CSc1nnc2n1c1ccccc1c(c2)C
• InChI: InChI=1S/C19H20N4O3S/c1-12-10-16-20-21-19(23(16)15-5-3-2-4-14(12)15)27-11-17(24)22-8-6-13(7-9-22)18(25)26/h2-5,10,13H,6-9,11H2,1H3,(H,25,26)
• InChIKey: ORCYDTRMJFYPFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}sulfanyl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-({5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}sulfanyl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 1-{[(5-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]acetyl}piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04622433
• PubChem SID: 164289676
• PubChem CID: 2395063

CALCULATED PROPERTIES

• Acid pKa: 3.7864053
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.19307642
• LogD (pH = 7.4): -1.7453561
• Log P: 1.5240338
• Molar Refractivity: 105.9834 cm^3
• Polarizability: 40.47108 Å^3
• Polar Surface Area: 87.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.056

Product Information

• Purity: 95%