N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 367288
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: n1c([nH]nc1C)SCC(=O)NC1CN(C(=O)c2occc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)C(=O)c1ccco1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H19N5O3S/c1-10-16-15(19-18-10)24-9-13(21)17-11-4-2-6-20(8-11)14(22)12-5-3-7-23-12/h3,5,7,11H,2,4,6,8-9H2,1H3,(H,17,21)(H,16,18,19)
• InChIKey: GOXRXKAIQLONCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.3087435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65292454
• LogD (pH = 7.4): 0.60456854
• Log P: 0.6535924
• Molar Refractivity: 91.2901 cm^3
• Polarizability: 33.87479 Å^3
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.15
• LOG S: -3.19
• Polar Surface Area: 104.12 Å^2
• Rotatable Bonds: 5