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

• ChemBase编号: 629911
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(noc1CN(C1CC(NC(C1)(C)C)(C)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H28N4O3/c1-19(2)9-14(10-20(3,4)23-19)24(5)11-17-21-18(22-27-17)13-6-7-15-16(8-13)26-12-25-15/h6-8,14,23H,9-12H2,1-5H3
• InChIKey: YZQGHUHBJVNLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC传统名: N-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N,2,2,6,6-pentamethylpiperidin-4-amine
• 别名: N-{[3-(1,3-benzodioxol-5-yl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7526675
• LogD (pH = 7.4): -0.3359777
• Log P: 2.691519
• 摩尔折射率: 113.9922 cm^3
• 极化性: 40.758156 Å^3
• 极化表面积: 72.65 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: 7
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.22
• 极化表面积: 72.65 Å^2
• 可自由旋转的化学键: 4