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

• ChemBase编号: 352960
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(nc(on1)CN1CCC(CC1)CCNC(=O)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-19(30)26-15-12-20-13-16-29(17-14-20)18-23-27-25(28-31-23)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,20,24H,12-18H2,1H3,(H,26,30)
• InChIKey: VSTGVFHQSOYVEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.138417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.165518
• LogD (pH = 7.4): 3.6081736
• Log P: 3.7911365
• 摩尔折射率: 122.8812 cm^3
• 极化性: 46.79637 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.43
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8