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

• ChemBase编号: 582515
• 分子式: C20H29N5OS
• 平均质量: 387.54216
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-methylacetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 8.174293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.056329705
• LogD (pH = 7.4): 1.5569435
• Log P: 2.1520112
• 摩尔折射率: 113.1325 cm^3
• 极化性: 42.94183 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.21
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8