N-[2-(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 452901
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: n1c(noc1CCC(=O)N1C(CCNC(=O)C)CCCC1)c1cnccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H25N5O3/c1-14(25)21-11-9-16-6-2-3-12-24(16)18(26)8-7-17-22-19(23-27-17)15-5-4-10-20-13-15/h4-5,10,13,16H,2-3,6-9,11-12H2,1H3,(H,21,25)
• InChIKey: QNPAJOVCTSIVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propanoyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.77

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.446848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5993588
• LogD (pH = 7.4): 0.60507196
• Log P: 0.6051454
• 摩尔折射率: 110.9491 cm^3
• 极化性: 38.64 Å^3
• 极化表面积: 101.22 Å^2