2-(1-ethylpiperidin-4-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 838270
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(noc1C)CN(C(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C14H24N4O2/c1-4-18-7-5-12(6-8-18)9-14(19)17(3)10-13-15-11(2)20-16-13/h12H,4-10H2,1-3H3
• InChIKey: NBIFXONSRUYNRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.610214
• LogD (pH = 7.4): -0.97326225
• Log P: 0.682558
• 摩尔折射率: 78.4894 cm^3
• 极化性: 29.48909 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: 0.35
• LOG S: -2.85
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5