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

• ChemBase编号: 776304
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(noc1C1CCN(C(=O)N(C)C)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccccn1)N(C)C
• InChI: InChI=1S/C15H19N5O2/c1-19(2)15(21)20-9-6-11(7-10-20)14-17-13(18-22-14)12-5-3-4-8-16-12/h3-5,8,11H,6-7,9-10H2,1-2H3
• InChIKey: KEMWPYKUNATNCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-[3-(2-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): 1.4482692
• LogD (pH = 7.4): 1.4482694
• Log P: 1.4482694
• 摩尔折射率: 92.4646 cm^3
• 极化性: 31.202723 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: 0.68
• LOG S: -1.98
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2