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

• ChemBase编号: 461348
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)C)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-13(23)22-11-5-8-15(12-22)17(24)19-10-9-16-20-18(25-21-16)14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,19,24)
• InChIKey: BFZBAVDCSCNMPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-acetyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-acetyl-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Log P: 1.398815
• 摩尔折射率: 103.7465 cm^3
• 极化性: 35.839085 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.34114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3988149
• LogD (pH = 7.4): 1.398815

Provided by Chembridge

• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1