4-ethyl-3-({1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}methyl)-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 856572
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1(c(=O)n(nc1CC1CCN(C(=O)CCc2c(OC)cccc2)CC1)C)CC
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)Cc1nn(c(=O)n1CC)C
• InChI: InChI=1S/C21H30N4O3/c1-4-25-19(22-23(2)21(25)27)15-16-11-13-24(14-12-16)20(26)10-9-17-7-5-6-8-18(17)28-3/h5-8,16H,4,9-15H2,1-3H3
• InChIKey: NMEVYQCBUKOPGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2676604
• LogD (pH = 7.4): 2.2676606
• Log P: 2.2676606
• 摩尔折射率: 108.0663 cm^3
• 极化性: 41.462276 Å^3
• 极化表面积: 65.45 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: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.81
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 7