2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

• ChemBase编号: 849039
• 分子式: C20H26N4O5
• 平均质量: 402.44424
• 单一同位素质量: 402.19031995
• SMILES: n1c(onc1C)C(NC(=O)c1c(OC2CCN(C(=O)COC)CC2)cccc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccccc1C(=O)NC(c1onc(n1)C)C
• InChI: InChI=1S/C20H26N4O5/c1-13(20-22-14(2)23-29-20)21-19(26)16-6-4-5-7-17(16)28-15-8-10-24(11-9-15)18(25)12-27-3/h4-7,13,15H,8-12H2,1-3H3,(H,21,26)
• InChIKey: LRAPOWISMZKWCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
• IUPAC传统名: 2-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
• 别名: 2-{[1-(methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.78794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6572046
• LogD (pH = 7.4): 0.6572045
• Log P: 0.6572047
• 摩尔折射率: 106.346 cm^3
• 极化性: 39.993465 Å^3
• 极化表面积: 106.79 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: 7
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.73
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 7