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

• ChemBase编号: 543184
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: n1c(noc1C)CNC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C20H28N4O4/c1-13(2)24-9-7-16(8-10-24)27-18-11-15(5-6-17(18)26-4)20(25)21-12-19-22-14(3)28-23-19/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,21,25)
• InChIKey: MMEOGTAVLHTFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.287159
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6229483
• LogD (pH = 7.4): 0.051726297
• Log P: 1.6133962
• 摩尔折射率: 106.7581 cm^3
• 极化性: 40.233906 Å^3
• 极化表面积: 89.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.33
• 极化表面积: 89.72 Å^2