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

• ChemBase编号: 548158
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(nc(no1)CC1CCN(CC1)C)C(NC(=O)C)C(C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C15H26N4O2/c1-10(2)14(16-11(3)20)15-17-13(18-21-15)9-12-5-7-19(4)8-6-12/h10,12,14H,5-9H2,1-4H3,(H,16,20)
• InChIKey: SCFPURBHAHKBOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.427007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6719838
• LogD (pH = 7.4): 0.037940245
• Log P: 1.4957925
• 摩尔折射率: 82.3336 cm^3
• 极化性: 31.323044 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: 0.74
• LOG S: -1.98
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5