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

• ChemBase编号: 389385
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(noc1CCNC(=O)C1(CN(CCC1)CC)C)C(C)C
• Canonical SMILES: CCN1CCCC(C1)(C)C(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C16H28N4O2/c1-5-20-10-6-8-16(4,11-20)15(21)17-9-7-13-18-14(12(2)3)19-22-13/h12H,5-11H2,1-4H3,(H,17,21)
• InChIKey: LPLUGKFIUZGROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methylpiperidine-3-carboxamide
• 别名: 1-ethyl-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-3-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.319208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.178726
• LogD (pH = 7.4): 0.034632944
• Log P: 2.3677282
• 摩尔折射率: 87.2654 cm^3
• 极化性: 33.159954 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.65
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6