N-[2-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)ethyl]acetamide

• ChemBase编号: 345909
• 分子式: C21H30N4O5
• 平均质量: 418.4867
• 单一同位素质量: 418.22162008
• SMILES: c1(nc(on1)CN1CCC(CC1)CCNC(=O)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)CCNC(=O)C
• InChI: InChI=1S/C21H30N4O5/c1-14(26)22-10-7-15-8-11-25(12-9-15)13-18-23-21(24-30-18)16-5-6-17(27-2)20(29-4)19(16)28-3/h5-6,15H,7-13H2,1-4H3,(H,22,26)
• InChIKey: RITSKJCEOHMOAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.504462
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5029663
• LogD (pH = 7.4): 1.1600772
• Log P: 1.5462973
• 摩尔折射率: 123.6661 cm^3
• 极化性: 43.731102 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.62
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 6