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

• ChemBase编号: 372828
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1c(noc1CN1CCC(CC1)CCNC(=O)C)c1cc(Cl)ccc1
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)Cc1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-13(24)20-8-5-14-6-9-23(10-7-14)12-17-21-18(22-25-17)15-3-2-4-16(19)11-15/h2-4,11,14H,5-10,12H2,1H3,(H,20,24)
• InChIKey: DROHWWZDISBUMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.505924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5961621
• LogD (pH = 7.4): 2.2791374
• Log P: 2.6987379
• 摩尔折射率: 109.0813 cm^3
• 极化性: 38.016068 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.29
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6