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

• ChemBase编号: 374111
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nc(on1)CNC(=O)CC1CCN(CC1)CC)c1ncccn1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H22N6O2/c1-2-22-8-4-12(5-9-22)10-13(23)19-11-14-20-16(21-24-14)15-17-6-3-7-18-15/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,19,23)
• InChIKey: ONHZLSFRUUWGEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.816656
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2296047
• LogD (pH = 7.4): -0.5926544
• Log P: 1.0631655
• 摩尔折射率: 111.3186 cm^3
• 极化性: 33.745884 Å^3
• 极化表面积: 97.04 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: 1
• Log P: 0.35
• LOG S: -3.22
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6