4-benzyl-3-[1-(2-methanesulfonylacetyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 717061
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)CS(=O)(=O)C)CC1)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C)CS(=O)(=O)C
• InChI: InChI=1S/C18H24N4O4S/c1-20-18(24)22(12-14-6-4-3-5-7-14)17(19-20)15-8-10-21(11-9-15)16(23)13-27(2,25)26/h3-7,15H,8-13H2,1-2H3
• InChIKey: ZPGHBNNFDWRZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-[1-(2-methanesulfonylacetyl)piperidin-4-yl]-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-[1-(2-methanesulfonylacetyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
• 别名: 4-benzyl-2-methyl-5-{1-[(methylsulfonyl)acetyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.551371
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.18202677
• LogD (pH = 7.4): 0.1528381
• Log P: 0.18241192
• 摩尔折射率: 101.294 cm^3
• 极化性: 39.493267 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.18
• LOG S: -3.42
• 极化表面积: 94.27 Å^2
• 可自由旋转的化学键: 5