N-[2-(piperidin-1-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase ID: 435770
• Molecular Formular: C15H21N5O2S
• Molecular Mass: 335.42454
• Monoisotopic Mass: 335.14159594
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)NCCN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)NCCN1CCCCC1
• InChI: InChI=1S/C15H21N5O2S/c21-14(16-6-9-20-7-2-1-3-8-20)13-5-4-12(22-13)10-23-15-17-11-18-19-15/h4-5,11H,1-3,6-10H2,(H,16,21)(H,17,18,19)
• InChIKey: MIVVACNJEYMVLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(piperidin-1-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(piperidin-1-yl)ethyl]-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• Synonyms: N-(2-piperidin-1-ylethyl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.879235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7489524
• LogD (pH = 7.4): -0.017559137
• Log P: 0.30011073
• Molar Refractivity: 92.6816 cm^3
• Polarizability: 34.206997 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.38
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 7