3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 708134
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: n1c(noc1C)C1CN(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1noc(n1)C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H21N5O3/c1-14-22-19(24-28-14)15-6-5-11-25(13-15)20(26)23-16-9-10-18(21-12-16)27-17-7-3-2-4-8-17/h2-4,7-10,12,15H,5-6,11,13H2,1H3,(H,23,26)
• InChIKey: DTFKHBLEABPBRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide
• 别名: 3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.342424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2565048
• LogD (pH = 7.4): 3.2565138
• Log P: 3.2565188
• 摩尔折射率: 105.1119 cm^3
• 极化性: 38.912903 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: 1.33
• LOG S: -3.1
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4