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

• ChemBase编号: 749934
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(onc1CCNC(=O)C1CCN(C(=O)COC)CC1)C1CCCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H28N4O4/c1-25-12-16(23)22-10-7-13(8-11-22)17(24)19-9-6-15-20-18(26-21-15)14-4-2-3-5-14/h13-14H,2-12H2,1H3,(H,19,24)
• InChIKey: LQJXBCQCKUWWDF-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-4-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(2-methoxyacetyl)piperidine-4-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(methoxyacetyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.174137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7356415
• LogD (pH = 7.4): 0.73564154
• Log P: 0.73564154
• 摩尔折射率: 96.2942 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: 0.15
• LOG S: -3.29
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7