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

• ChemBase编号: 661935
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(onc1CC1CCN(CC1)C)c1c(cc(NC(=O)C)cc1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1ccc(cc1C)NC(=O)C
• InChI: InChI=1S/C18H24N4O2/c1-12-10-15(19-13(2)23)4-5-16(12)18-20-17(21-24-18)11-14-6-8-22(3)9-7-14/h4-5,10,14H,6-9,11H2,1-3H3,(H,19,23)
• InChIKey: MIJNSTDMUQRELW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.672436
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37098232
• LogD (pH = 7.4): 1.3363373
• Log P: 2.8025925
• 摩尔折射率: 106.6057 cm^3
• 极化性: 35.96691 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.81
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4