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

• ChemBase编号: 773937
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: n1c(noc1c1cnc(N2CCC(C(=O)N)CC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClN5O2/c20-15-3-1-2-13(10-15)18-23-19(27-24-18)14-4-5-16(22-11-14)25-8-6-12(7-9-25)17(21)26/h1-5,10-12H,6-9H2,(H2,21,26)
• InChIKey: QDZMLUDSQWVUHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.073954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.541592
• LogD (pH = 7.4): 3.6244369
• Log P: 3.6256077
• 摩尔折射率: 124.7809 cm^3
• 极化性: 39.645607 Å^3
• 极化表面积: 98.14 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: 2.52
• LOG S: -4.85
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4