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

• ChemBase编号: 423765
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(onc1c1ccncc1)C1CN(C(=O)N(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)c1ccncc1)N(C)C
• InChI: InChI=1S/C15H19N5O2/c1-19(2)15(21)20-9-3-4-12(10-20)14-17-13(18-22-14)11-5-7-16-8-6-11/h5-8,12H,3-4,9-10H2,1-2H3
• InChIKey: KYHJONORGCVSQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2065414
• LogD (pH = 7.4): 1.207089
• Log P: 1.2070959
• 摩尔折射率: 92.6826 cm^3
• 极化性: 31.193258 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.7
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2