1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 425103
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(nc(on1)CC)N1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: CCc1onc(n1)N1CCC(CC1)C(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-2-18-24-21(25-29-18)26-12-10-15(11-13-26)20(27)23-16-8-9-19(22-14-16)28-17-6-4-3-5-7-17/h3-9,14-15H,2,10-13H2,1H3,(H,23,27)
• InChIKey: TWWBGSVGZBJFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-(5-ethyl-1,2,4-oxadiazol-3-yl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6461701
• LogD (pH = 7.4): 3.6461854
• Log P: 3.6461868
• 摩尔折射率: 111.1729 cm^3
• 极化性: 40.746418 Å^3
• 极化表面积: 93.38 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.86
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 6