N3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 622281
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)N)CCC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H21N5O3/c18-17(24)22-10-4-7-13(11-22)15(23)19-9-8-14-20-16(25-21-14)12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H2,18,24)(H,19,23)
• InChIKey: WNAMJQOCKDOMGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.027831
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1283231
• LogD (pH = 7.4): 1.1283232
• Log P: 1.1283232
• 摩尔折射率: 102.4232 cm^3
• 极化性: 35.153687 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.85
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 5