1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidine-4-carboxamide

• ChemBase编号: 356862
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(onc1CCc1ccccc1)c1cnc(N2CCC(C(=O)N)CC2)cc1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cn1)c1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H23N5O2/c22-20(27)16-10-12-26(13-11-16)19-9-7-17(14-23-19)21-24-18(25-28-21)8-6-15-4-2-1-3-5-15/h1-5,7,9,14,16H,6,8,10-13H2,(H2,22,27)
• InChIKey: GVXUDNQOYMHGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidine-4-carboxamide
• 别名: 1-{5-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.0749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3599267
• LogD (pH = 7.4): 3.443258
• Log P: 3.4444366
• 摩尔折射率: 118.5123 cm^3
• 极化性: 40.609505 Å^3
• 极化表面积: 98.14 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: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -4.75
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6