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

• ChemBase编号: 577533
• 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)CCC1N(C)CCCC1)c1ncccn1
• Canonical SMILES: O=C(NCc1onc(n1)c1ncccn1)CCC1CCCCN1C
• InChI: InChI=1S/C16H22N6O2/c1-22-10-3-2-5-12(22)6-7-13(23)19-11-14-20-16(21-24-14)15-17-8-4-9-18-15/h4,8-9,12H,2-3,5-7,10-11H2,1H3,(H,19,23)
• InChIKey: UPACIMNVGPHZGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.82223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1821136
• LogD (pH = 7.4): -0.8062392
• Log P: 1.3091542
• 摩尔折射率: 110.9642 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: 0.31
• LOG S: -3.18
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6