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

• ChemBase编号: 675696
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(noc1CN(CCN1CCCCC1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(CCN1CCCCC1)C
• InChI: InChI=1S/C18H26N4O2/c1-21(12-13-22-10-4-3-5-11-22)14-17-19-18(20-24-17)15-6-8-16(23-2)9-7-15/h6-9H,3-5,10-14H2,1-2H3
• InChIKey: NOCCPOXLYPEPFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3161527
• LogD (pH = 7.4): 1.4090577
• Log P: 2.8474388
• 摩尔折射率: 106.5792 cm^3
• 极化性: 37.12597 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -0.76
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6