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

• ChemBase编号: 570047
• 分子式: C19H18ClN5O2
• 平均质量: 383.83152
• 单一同位素质量: 383.11490252
• SMILES: n1c(noc1c1cnc(N2CC(C(=O)N)CCC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClN5O2/c20-15-5-1-3-12(9-15)18-23-19(27-24-18)13-6-7-16(22-10-13)25-8-2-4-14(11-25)17(21)26/h1,3,5-7,9-10,14H,2,4,8,11H2,(H2,21,26)
• InChIKey: WKDJMFCJNIJNAT-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-3-carboxamide
• IUPAC传统名: 1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidine-3-carboxamide
• 别名: 1-{5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.764232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6887767
• LogD (pH = 7.4): 3.7703955
• Log P: 3.7715473
• 摩尔折射率: 124.6269 cm^3
• 极化性: 39.64559 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: 3.24
• LOG S: -4.86
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 4