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

• ChemBase编号: 673915
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1c(noc1C)CNC(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1noc(n1)C)C1CC1
• InChI: InChI=1S/C20H24N4O4/c1-13-22-18(23-28-13)12-21-19(25)15-3-2-4-17(11-15)27-16-7-9-24(10-8-16)20(26)14-5-6-14/h2-4,11,14,16H,5-10,12H2,1H3,(H,21,25)
• InChIKey: GIIKRDDNXITGKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0774755
• LogD (pH = 7.4): 1.0774758
• Log P: 1.0774758
• 摩尔折射率: 102.7979 cm^3
• 极化性: 38.54544 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.6
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6