N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine

• ChemBase编号: 359772
• 分子式: C19H27ClN4O
• 平均质量: 362.89688
• 单一同位素质量: 362.18733918
• SMILES: n1c(noc1CN(C1CC(NC(C1)(C)C)(C)C)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN4O/c1-18(2)10-15(11-19(3,4)23-18)24(5)12-16-21-17(22-25-16)13-6-8-14(20)9-7-13/h6-9,15,23H,10-12H2,1-5H3
• InChIKey: OAGWZDRDYVQDGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC传统名: N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• 别名: N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-N,2,2,6,6-pentamethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8757177
• LogD (pH = 7.4): 0.54109234
• Log P: 3.5686085
• 摩尔折射率: 113.0301 cm^3
• 极化性: 40.16018 Å^3
• 极化表面积: 54.19 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: 1
• Log P: 3.83
• LOG S: -3.46
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 4