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

• ChemBase编号: 711886
• 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)CCC1CN(CCC1)C)c1ncccn1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H22N6O2/c1-22-9-2-4-12(11-22)5-6-13(23)19-10-14-20-16(21-24-14)15-17-7-3-8-18-15/h3,7-8,12H,2,4-6,9-11H2,1H3,(H,19,23)
• InChIKey: KDVKYNCATJCMST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.823108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1088274
• LogD (pH = 7.4): -0.48986056
• Log P: 1.2065904
• 摩尔折射率: 111.094 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: 0.18
• LOG S: -3.07
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6