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

• ChemBase编号: 788132
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: n1c(noc1CCNC(=O)C1CCN(CC1)C1CCCCC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CCNC(=O)C1CCN(CC1)C1CCCCC1)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)18-21-17(25-22-18)8-11-20-19(24)15-9-12-23(13-10-15)16-6-4-3-5-7-16/h14-16H,3-13H2,1-2H3,(H,20,24)
• InChIKey: JZBCQPKZLJQRAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.460573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.61813223
• LogD (pH = 7.4): 0.31955332
• Log P: 2.978592
• 摩尔折射率: 99.184 cm^3
• 极化性: 37.949657 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.74
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6