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

• ChemBase编号: 654884
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1c(noc1C)CNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: Cc1onc(n1)CNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C21H30N4O3/c1-15-23-19(24-28-15)13-22-20(26)16-6-5-7-18(12-16)27-17-8-10-25(11-9-17)14-21(2,3)4/h5-7,12,17H,8-11,13-14H2,1-4H3,(H,22,26)
• InChIKey: VEMYXROTUFKRTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67822105
• LogD (pH = 7.4): 0.87115276
• Log P: 2.7072487
• 摩尔折射率: 109.2698 cm^3
• 极化性: 41.368355 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -4.01
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7