N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide

• ChemBase编号: 772276
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1c(onc1CCNC(=O)C1(N2CCCCC2)CCCCC1)C1CCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCCCC1)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H32N4O2/c25-19(20(11-3-1-4-12-20)24-14-5-2-6-15-24)21-13-10-17-22-18(26-23-17)16-8-7-9-16/h16H,1-15H2,(H,21,25)
• InChIKey: VRXBJCJWEXUHNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• IUPAC传统名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(piperidin-1-yl)cyclohexane-1-carboxamide
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-piperidin-1-ylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.115558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.026364934
• LogD (pH = 7.4): 1.7226399
• Log P: 3.2230468
• 摩尔折射率: 101.8673 cm^3
• 极化性: 39.06483 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: 2.53
• LOG S: -3.99
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6