5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-2-one

• ChemBase编号: 379696
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1ncnn1C
• Canonical SMILES: O=C1CCC(CN1CCc1ncnn1C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O3/c1-19(10-14-3-4-15-16(9-14)26-13-25-15)7-5-18(24)23(11-19)8-6-17-20-12-21-22(17)2/h3-4,9,12H,5-8,10-11,13H2,1-2H3
• InChIKey: FDUAGOSSYOFOLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-1-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]piperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8091053
• LogD (pH = 7.4): 1.8092066
• Log P: 1.8092079
• 摩尔折射率: 107.8047 cm^3
• 极化性: 37.15224 Å^3
• 极化表面积: 69.48 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: 2.08
• LOG S: -4.38
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5