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

• ChemBase编号: 669241
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: n1c(onc1CNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)C1CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C20H26N4O4/c1-24-9-7-15(8-10-24)27-16-6-5-14(11-17(16)26-2)19(25)21-12-18-22-20(28-23-18)13-3-4-13/h5-6,11,13,15H,3-4,7-10,12H2,1-2H3,(H,21,25)
• InChIKey: RIRKQYJDNYYGLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.27943
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2881126
• LogD (pH = 7.4): 0.49730605
• Log P: 1.5683148
• 摩尔折射率: 104.9899 cm^3
• 极化性: 39.516087 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.55
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7