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

• ChemBase编号: 350409
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: c1(nc(on1)CCC(=O)N1CCC(Cc2nc(on2)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C21H25N5O4/c1-14-22-18(24-29-14)13-15-9-11-26(12-10-15)20(27)8-7-19-23-21(25-30-19)16-5-3-4-6-17(16)28-2/h3-6,15H,7-13H2,1-2H3
• InChIKey: ZGAXVDAGKAXNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}propan-1-one
• 别名: 1-{3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5903323
• LogD (pH = 7.4): 2.5903327
• Log P: 2.5903327
• 摩尔折射率: 121.5505 cm^3
• 极化性: 41.73835 Å^3
• 极化表面积: 107.38 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: 8
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.6
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 7