3-(piperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide

• ChemBase编号: 527737
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1c(noc1CCNC(=O)c1cc(C2CNCCC2)ccc1)c1cnccc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-21(16-5-1-4-15(12-16)17-6-2-9-22-13-17)24-11-8-19-25-20(26-28-19)18-7-3-10-23-14-18/h1,3-5,7,10,12,14,17,22H,2,6,8-9,11,13H2,(H,24,27)
• InChIKey: WEPZSQPHRZSLDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• IUPAC传统名: 3-(piperidin-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}benzamide
• 别名: 3-piperidin-3-yl-N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.008025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1975394
• LogD (pH = 7.4): -0.35022298
• Log P: 2.1430204
• 摩尔折射率: 117.8864 cm^3
• 极化性: 40.85689 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 2.49
• LOG S: -4.08
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6