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

• ChemBase编号: 851471
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(c(nnc1)CCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C(C)C
• Canonical SMILES: O=C1CCC(CN1CCc1nncn1C(C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N4O3/c1-15(2)25-13-22-23-19(25)7-9-24-12-21(3,8-6-20(24)26)11-16-4-5-17-18(10-16)28-14-27-17/h4-5,10,13,15H,6-9,11-12,14H2,1-3H3
• InChIKey: CRMAMFJABBVISI-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-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]ethyl}piperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(4-isopropyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-isopropyl-4H-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9858513
• LogD (pH = 7.4): 1.9860029
• Log P: 1.9860048
• 摩尔折射率: 106.9623 cm^3
• 极化性: 40.833054 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -5.36
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6