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

• ChemBase编号: 660545
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1CN1C(CCNC(=O)C)CCCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCCC1CCNC(=O)C
• InChI: InChI=1S/C19H26N4O3/c1-14(24)20-11-10-16-5-3-4-12-23(16)13-18-21-19(22-26-18)15-6-8-17(25-2)9-7-15/h6-9,16H,3-5,10-13H2,1-2H3,(H,20,24)
• InChIKey: XITHOOXVOWRGSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.445834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0027824163
• LogD (pH = 7.4): 1.6649827
• Log P: 2.0586946
• 摩尔折射率: 110.4893 cm^3
• 极化性: 38.65551 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.07
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6