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

• ChemBase编号: 362269
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C17H22N4O2/c1-12(22)18-15-5-3-4-14(11-15)17-19-16(20-23-17)10-13-6-8-21(2)9-7-13/h3-5,11,13H,6-10H2,1-2H3,(H,18,22)
• InChIKey: HKLHWSSEMOBRLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.998049
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87066954
• LogD (pH = 7.4): 0.8367048
• Log P: 2.3027856
• 摩尔折射率: 101.5645 cm^3
• 极化性: 34.204563 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: 2.04
• LOG S: -3.23
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4