2-(1-ethylpiperidin-4-yl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 333703
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(nc(no1)C)C1N(C(=O)CC2CCN(CC2)CC)CCCC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C17H28N4O2/c1-3-20-10-7-14(8-11-20)12-16(22)21-9-5-4-6-15(21)17-18-13(2)19-23-17/h14-15H,3-12H2,1-2H3
• InChIKey: ZFDPXRWIUQMPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• 别名: 1-[(1-ethyl-4-piperidinyl)acetyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6401902
• LogD (pH = 7.4): -0.0032378626
• Log P: 1.6525824
• 摩尔折射率: 90.3767 cm^3
• 极化性: 34.274693 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.6
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4