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

• ChemBase编号: 832669
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)CCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O3/c1-3-23-13-21-22-18(23)7-9-24-12-20(2,8-6-19(24)25)11-15-4-5-16-17(10-15)27-14-26-16/h4-5,10,13H,3,6-9,11-12,14H2,1-2H3
• InChIKey: HIUPSSZFGNFVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[2-(4-ethyl-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): 1.5692679
• LogD (pH = 7.4): 1.5694278
• Log P: 1.5694299
• 摩尔折射率: 102.5435 cm^3
• 极化性: 38.996567 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: 2.61
• LOG S: -4.9
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6