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

• ChemBase编号: 639085
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C(c2ccccc2)(C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)C(c1ccccc1)(C)C
• InChI: InChI=1S/C20H28N4O2/c1-5-24-17(21-22(4)19(24)26)15-10-9-13-23(14-15)18(25)20(2,3)16-11-7-6-8-12-16/h6-8,11-12,15H,5,9-10,13-14H2,1-4H3
• InChIKey: FEGDVFUHWBRVGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0470695
• LogD (pH = 7.4): 3.0470698
• Log P: 3.0470698
• 摩尔折射率: 101.3485 cm^3
• 极化性: 38.932762 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.63
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4