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

• ChemBase编号: 339573
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(n(cnn1)CCOC)CN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: COCCn1cnnc1CN1CC(C)(CCC1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H26N4O4/c1-20(10-15-3-4-16-17(9-15)28-14-27-16)6-5-19(25)24(12-20)11-18-22-21-13-23(18)7-8-26-2/h3-4,9,13H,5-8,10-12,14H2,1-2H3
• InChIKey: DVYILYVBLAVHGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.92851985
• LogD (pH = 7.4): 0.9286322
• Log P: 0.92863363
• 摩尔折射率: 104.139 cm^3
• 极化性: 39.714397 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.94
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 7