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

• ChemBase编号: 516209
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc(c1)OCC(=O)N
• InChI: InChI=1S/C17H22N4O3/c1-21-7-5-12(6-8-21)9-16-19-17(24-20-16)13-3-2-4-14(10-13)23-11-15(18)22/h2-4,10,12H,5-9,11H2,1H3,(H2,18,22)
• InChIKey: PQENKPLKZDWSDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.815789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6645362
• LogD (pH = 7.4): 0.042866994
• Log P: 1.5088556
• 摩尔折射率: 101.0715 cm^3
• 极化性: 34.90656 Å^3
• 极化表面积: 94.48 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.99
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6