N-[(1-benzylpiperidin-4-yl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methylacetamide

• ChemBase ID: 582515
• Molecular Formular: C20H29N5OS
• Molecular Mass: 387.54216
• Monoisotopic Mass: 387.20928157
• SMILES: n1c([nH]nc1CC)SCC(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CCc1nc([nH]n1)SCC(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C20H29N5OS/c1-3-18-21-20(23-22-18)27-15-19(26)24(2)13-17-9-11-25(12-10-17)14-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3,(H,21,22,23)
• InChIKey: DNBGOIUTRYVLIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzylpiperidin-4-yl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methylacetamide
• IUPAC Traditional name: N-[(1-benzylpiperidin-4-yl)methyl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
• Synonyms: N-[(1-benzyl-4-piperidinyl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.174293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.056329705
• LogD (pH = 7.4): 1.5569435
• Log P: 2.1520112
• Molar Refractivity: 113.1325 cm^3
• Polarizability: 42.94183 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -4.21
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8