3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 737193
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: n1c(noc1C)CNC(=O)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C19H24N4O5/c1-12-21-18(22-28-12)11-20-19(25)14-4-5-16(26-3)17(10-14)27-15-6-8-23(9-7-15)13(2)24/h4-5,10,15H,6-9,11H2,1-3H3,(H,20,25)
• InChIKey: RAHVZPMNSKEKML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 38.149918 Å^3
• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.287156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.16619435
• LogD (pH = 7.4): 0.16619447
• Log P: 0.16619453
• 摩尔折射率: 101.8619 cm^3

Provided by Chembridge

• 极化表面积: 106.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.38