N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(pyridine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 704702
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(noc1CC)CN(C1CCN(C(=O)c2ncccc2)CC1)C
• Canonical SMILES: CCc1onc(n1)CN(C1CCN(CC1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C17H23N5O2/c1-3-16-19-15(20-24-16)12-21(2)13-7-10-22(11-8-13)17(23)14-6-4-5-9-18-14/h4-6,9,13H,3,7-8,10-12H2,1-2H3
• InChIKey: ARNDJDKXCBCPFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(pyridine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(pyridine-2-carbonyl)piperidin-4-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-1-(pyridin-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25367978
• LogD (pH = 7.4): 1.233034
• Log P: 1.2831887
• 摩尔折射率: 91.659 cm^3
• 极化性: 34.29093 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.01
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5