1-(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 465580
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: n1c(noc1CN1CC(C(=O)C)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CC(=O)C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H18ClN3O2/c1-11(21)13-3-2-8-20(9-13)10-15-18-16(19-22-15)12-4-6-14(17)7-5-12/h4-7,13H,2-3,8-10H2,1H3
• InChIKey: KSNZDQYLGUYWOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.92936
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9679402
• LogD (pH = 7.4): 3.305437
• Log P: 3.4399328
• 摩尔折射率: 96.5387 cm^3
• 极化性: 33.197983 Å^3
• 极化表面积: 59.23 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.45
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4