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

• ChemBase编号: 561795
• 分子式: C17H23ClN4O
• 平均质量: 334.84372
• 单一同位素质量: 334.15603906
• SMILES: n1c(noc1CN(CCN1CCCCC1)C)c1ccc(cc1)Cl
• Canonical SMILES: CN(Cc1onc(n1)c1ccc(cc1)Cl)CCN1CCCCC1
• InChI: InChI=1S/C17H23ClN4O/c1-21(11-12-22-9-3-2-4-10-22)13-16-19-17(20-23-16)14-5-7-15(18)8-6-14/h5-8H,2-4,9-13H2,1H3
• InChIKey: HWJPYYPCFQQPOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44422826
• LogD (pH = 7.4): 2.169474
• Log P: 3.607711
• 摩尔折射率: 104.9208 cm^3
• 极化性: 36.477448 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 3.79
• LOG S: -1.76
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6