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

• ChemBase编号: 574457
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)CC)CCC1)C1CCCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O3/c1-2-16(23)22-11-5-8-14(12-22)17(24)19-10-9-15-20-18(25-21-15)13-6-3-4-7-13/h13-14H,2-12H2,1H3,(H,19,24)
• InChIKey: TVYRLUKXDRIUMW-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-propanoylpiperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-propanoylpiperidine-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-propionyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.228876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7601207
• LogD (pH = 7.4): 1.7601209
• Log P: 1.7601209
• 摩尔折射率: 94.3137 cm^3
• 极化性: 35.8398 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: 0.89
• LOG S: -2.5
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6