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

• ChemBase编号: 748360
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCN(C(=O)N)CC2)cc1
• Canonical SMILES: NC(=O)N1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1
• InChI: InChI=1S/C21H24N6O2/c22-21(28)27-13-11-26(12-14-27)19-10-9-17(15-23-19)20-24-18(25-29-20)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-10,15H,4,7-8,11-14H2,(H2,22,28)
• InChIKey: DECFXKLWXKRWLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.577338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.388372
• LogD (pH = 7.4): 3.4674025
• Log P: 3.468514
• 摩尔折射率: 121.9072 cm^3
• 极化性: 41.752197 Å^3
• 极化表面积: 101.38 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: 1.86
• LOG S: -3.65
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6