3-methyl-1-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)butan-1-one

• ChemBase编号: 748019
• 分子式: C22H31N3O5
• 平均质量: 417.49864
• 单一同位素质量: 417.22637111
• SMILES: c1(nc(on1)CN1CC(C(=O)CC(C)C)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C22H31N3O5/c1-14(2)11-17(26)15-7-6-10-25(12-15)13-19-23-22(24-30-19)16-8-9-18(27-3)21(29-5)20(16)28-4/h8-9,14-15H,6-7,10-13H2,1-5H3
• InChIKey: BFXUYORKMKJSSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.55693
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.316505
• LogD (pH = 7.4): 3.5610578
• Log P: 3.664632
• 摩尔折射率: 124.9 cm^3
• 极化性: 44.419537 Å^3
• 极化表面积: 86.92 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: 0
• Log P: 2.29
• LOG S: -2.8
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 5