4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

• ChemBase编号: 413213
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(noc1C)C1CCN(C(=O)Nc2c(Oc3cnccc3)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H21N5O3/c1-14-22-19(24-28-14)15-8-11-25(12-9-15)20(26)23-17-6-2-3-7-18(17)27-16-5-4-10-21-13-16/h2-7,10,13,15H,8-9,11-12H2,1H3,(H,23,26)
• InChIKey: INKAGIJOGACAMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide
• 别名: 4-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[2-(pyridin-3-yloxy)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.760487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4373713
• LogD (pH = 7.4): 2.4835563
• Log P: 2.4842043
• 摩尔折射率: 104.9524 cm^3
• 极化性: 38.910458 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.56
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4