N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(thiophene-2-carbonyl)piperidin-4-amine

• ChemBase编号: 514927
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c(noc1CN(C1CCN(C(=O)c2sccc2)CC1)C)C(C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1cccs1)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)16-18-15(23-19-16)11-20(3)13-6-8-21(9-7-13)17(22)14-5-4-10-24-14/h4-5,10,12-13H,6-9,11H2,1-3H3
• InChIKey: YHBCNUADQMLFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(thiophene-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(thiophene-2-carbonyl)piperidin-4-amine
• 别名: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-1-(2-thienylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87626505
• LogD (pH = 7.4): 2.3661387
• Log P: 2.5776017
• 摩尔折射率: 95.6523 cm^3
• 极化性: 35.710648 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.16
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5