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

• ChemBase编号: 651700
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1c(n(nc1C)CCCN1C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: O=C1CCC(CN1CCCn1nc(nc1C)C)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H28N4O3/c1-15-22-16(2)25(23-15)10-4-9-24-13-21(3,8-7-20(24)26)12-17-5-6-18-19(11-17)28-14-27-18/h5-6,11H,4,7-10,12-14H2,1-3H3
• InChIKey: BRBOHJNMGJEWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-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): 2.4600334
• LogD (pH = 7.4): 2.460976
• Log P: 2.4609878
• 摩尔折射率: 117.1852 cm^3
• 极化性: 40.748547 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: 2.55
• LOG S: -5.47
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6