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

• ChemBase编号: 400702
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)COC)CCC1)C1CCCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O4/c1-25-12-16(23)22-10-4-7-14(11-22)17(24)19-9-8-15-20-18(26-21-15)13-5-2-3-6-13/h13-14H,2-12H2,1H3,(H,19,24)
• InChIKey: UNIIAIXUVXFABY-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-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(methoxyacetyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.1549225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8815811
• LogD (pH = 7.4): 0.8815812
• Log P: 0.8815812
• 摩尔折射率: 96.1402 cm^3
• 极化性: 36.57192 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.34
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7