1-cyclohexyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 718942
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1nc(oc1CNC(=O)C1CN(C2CCCCC2)CCC1)CC
• Canonical SMILES: CCc1nnc(o1)CNC(=O)C1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-15-19-20-16(23-15)11-18-17(22)13-7-6-10-21(12-13)14-8-4-3-5-9-14/h13-14H,2-12H2,1H3,(H,18,22)
• InChIKey: YWTHFFYOLNOJQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cyclohexyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.896889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2368357
• LogD (pH = 7.4): -1.4834845
• Log P: 1.2378714
• 摩尔折射率: 89.8819 cm^3
• 极化性: 34.27496 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.34
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5