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

• ChemBase编号: 767744
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(noc1CCNC(=O)C1CCN(C(=O)C2CCCC2)CC1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C18H28N4O4/c1-25-12-15-20-16(26-21-15)6-9-19-17(23)13-7-10-22(11-8-13)18(24)14-4-2-3-5-14/h13-14H,2-12H2,1H3,(H,19,23)
• InChIKey: CUGTUEJZRXPFMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.149449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7356407
• LogD (pH = 7.4): 0.73564154
• Log P: 0.73564154
• 摩尔折射率: 96.2942 cm^3
• 极化性: 36.64462 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