1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylic acid

• ChemBase ID: 750209
• Molecular Formular: C14H16N4O4S
• Molecular Mass: 336.36624
• Monoisotopic Mass: 336.08922601
• SMILES: c1(C(=O)N2CC(C(=O)O)CCC2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C14H16N4O4S/c19-12(18-5-1-2-9(6-18)13(20)21)11-4-3-10(22-11)7-23-14-15-8-16-17-14/h3-4,8-9H,1-2,5-7H2,(H,20,21)(H,15,16,17)
• InChIKey: BVTUMNKGPGTKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylic acid
• Synonyms: 1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1211057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2189685
• LogD (pH = 7.4): -2.9233222
• Log P: 0.17883727
• Molar Refractivity: 85.6451 cm^3
• Polarizability: 31.478703 Å^3
• Polar Surface Area: 112.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.44
• LOG S: -2.59
• Polar Surface Area: 112.32 Å^2
• Rotatable Bonds: 5