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

• ChemBase编号: 323114
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(noc1CN1CC(CNC(=O)C)CCC1)c1ccccc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C17H22N4O2/c1-13(22)18-10-14-6-5-9-21(11-14)12-16-19-17(20-23-16)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,18,22)
• InChIKey: NMGCQXHMCMREAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.390143
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.019924227
• LogD (pH = 7.4): 1.5542858
• Log P: 1.832598
• 摩尔折射率: 99.4997 cm^3
• 极化性: 34.29304 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 0.84
• LOG S: -2.13
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5