1-{2-[(4-benzyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidine-4-carboxylic acid

• ChemBase ID: 233871
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: n1(c(nnc1C)SCC(=O)N1CCC(C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)CSc1nnc(n1Cc1ccccc1)C
• InChI: InChI=1S/C18H22N4O3S/c1-13-19-20-18(22(13)11-14-5-3-2-4-6-14)26-12-16(23)21-9-7-15(8-10-21)17(24)25/h2-6,15H,7-12H2,1H3,(H,24,25)
• InChIKey: UWTOWEQXERIBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04627145
• PubChem SID: 164289781
• PubChem CID: 2406735

CALCULATED PROPERTIES

• Acid pKa: 3.817782
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55052924
• LogD (pH = 7.4): -2.1070678
• Log P: 0.98232645
• Molar Refractivity: 101.6409 cm^3
• Polarizability: 38.221107 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.019

Product Information

• Purity: 95%