N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 745346
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)CC1)CC)C1CCCC1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H26N4O3/c1-2-21-11-13(7-8-15(21)22)16(23)18-10-9-14-19-17(24-20-14)12-5-3-4-6-12/h12-13H,2-11H2,1H3,(H,18,23)
• InChIKey: KGXPTJLLSLEARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-6-oxopiperidine-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-ethyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.167003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2669117
• LogD (pH = 7.4): 1.2669119
• Log P: 1.2669119
• 摩尔折射率: 89.7897 cm^3
• 极化性: 34.00885 Å^3
• 极化表面积: 88.33 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: 0.45
• LOG S: -2.02
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6