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

• ChemBase编号: 793205
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(n(ncn1)Cc1cc(OC)ccc1)C1CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)c1ncnn1Cc1cccc(c1)OC
• InChI: InChI=1S/C18H24N4O3/c1-24-9-8-21-12-15(6-7-17(21)23)18-19-13-20-22(18)11-14-4-3-5-16(10-14)25-2/h3-5,10,13,15H,6-9,11-12H2,1-2H3
• InChIKey: LLKSSINUMHOVRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0480375
• LogD (pH = 7.4): 1.0481095
• Log P: 1.0481105
• 摩尔折射率: 105.8933 cm^3
• 极化性: 36.053177 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.31
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7