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

• ChemBase ID: 233873
• Molecular Formular: C23H23ClN4O4S
• Molecular Mass: 486.97112
• Monoisotopic Mass: 486.11285392
• SMILES: n1(c(nnc1SCC(=O)N1CCC(C(=O)O)CC1)c1ccccc1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)n1c(SCC(=O)N2CCC(CC2)C(=O)O)nnc1c1ccccc1
• InChI: InChI=1S/C23H23ClN4O4S/c1-32-19-8-7-17(13-18(19)24)28-21(15-5-3-2-4-6-15)25-26-23(28)33-14-20(29)27-11-9-16(10-12-27)22(30)31/h2-8,13,16H,9-12,14H2,1H3,(H,30,31)
• InChIKey: JKVJIXYIUMZFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[4-(3-chloro-4-methoxyphenyl)-5-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(2-{[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetyl)piperidine-4-carboxylic acid
• Synonyms: 1-{2-[4-(3-Chloro-4-methoxy-phenyl)-5-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD04627148
• PubChem SID: 164289783
• PubChem CID: 2406748

CALCULATED PROPERTIES

• Acid pKa: 3.772237
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1334919
• LogD (pH = 7.4): -0.48725852
• Log P: 2.8664
• Molar Refractivity: 149.0541 cm^3
• Polarizability: 50.026955 Å^3
• Polar Surface Area: 97.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.469

Product Information

• Purity: 95%