N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 622557
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C(=O)(N1C(c2cnccc2)CCCC1)Nc1ccc(c2nc(no2)CC)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-2-19-24-20(28-25-19)15-8-10-17(11-9-15)23-21(27)26-13-4-3-7-18(26)16-6-5-12-22-14-16/h5-6,8-12,14,18H,2-4,7,13H2,1H3,(H,23,27)
• InChIKey: HJVCGKPXGBXBDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-(pyridin-3-yl)piperidine-1-carboxamide
• 别名: N-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-2-pyridin-3-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.670638
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8157523
• LogD (pH = 7.4): 3.883879
• Log P: 3.8848405
• 摩尔折射率: 118.628 cm^3
• 极化性: 40.663467 Å^3
• 极化表面积: 84.15 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: 2.69
• LOG S: -2.95
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4