3-[(1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)oxy]pyridine

• ChemBase ID: 416044
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: c1(C(=O)N2CCC(CC2)Oc2cnccc2)oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H19N5O3S/c24-17(16-4-3-15(26-16)11-27-18-20-12-21-22-18)23-8-5-13(6-9-23)25-14-2-1-7-19-10-14/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,20,21,22)
• InChIKey: DQPIRPZMOLBWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)oxy]pyridine
• IUPAC Traditional name: 3-[(1-{5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)oxy]pyridine
• Synonyms: 3-[(1-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}piperidin-4-yl)oxy]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.838035
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31258467
• LogD (pH = 7.4): 0.36567682
• Log P: 0.38435796
• Molar Refractivity: 103.2445 cm^3
• Polarizability: 38.394363 Å^3
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.07
• LOG S: -3.26
• Polar Surface Area: 97.14 Å^2
• Rotatable Bonds: 6