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

• ChemBase编号: 347503
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(noc1CN(CCN1CCCCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccc2c(c1)OCO2)CCN1CCCCC1
• InChI: InChI=1S/C18H24N4O3/c1-21(9-10-22-7-3-2-4-8-22)12-17-19-18(20-25-17)14-5-6-15-16(11-14)24-13-23-15/h5-6,11H,2-4,7-10,12-13H2,1H3
• InChIKey: VTHHGQLOVVHESV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4328123
• LogD (pH = 7.4): 1.2924496
• Log P: 2.7306216
• 摩尔折射率: 105.8829 cm^3
• 极化性: 37.078766 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 2.73
• LOG S: -0.25
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6