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

• ChemBase编号: 429881
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C(Oc2ccccc2)(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)C(=O)C(Oc1ccccc1)(C)C
• InChI: InChI=1S/C20H28N4O3/c1-4-24-17(21-22-19(24)26)14-15-10-12-23(13-11-15)18(25)20(2,3)27-16-8-6-5-7-9-16/h5-9,15H,4,10-14H2,1-3H3,(H,22,26)
• InChIKey: VEHCJUXRKTZWQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4411771
• LogD (pH = 7.4): 2.4408748
• Log P: 2.441181
• 摩尔折射率: 102.5528 cm^3
• 极化性: 39.626556 Å^3
• 极化表面积: 74.24 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.19
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 6