1-cyclobutanecarbonyl-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]piperidine-4-carboxamide

• ChemBase编号: 357041
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: n1c(onc1C1CC1)C(NC(=O)C1CCN(C(=O)C2CCC2)CC1)C(C)C
• Canonical SMILES: CC(C(c1onc(n1)C1CC1)NC(=O)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C20H30N4O3/c1-12(2)16(19-22-17(23-27-19)13-6-7-13)21-18(25)14-8-10-24(11-9-14)20(26)15-4-3-5-15/h12-16H,3-11H2,1-2H3,(H,21,25)
• InChIKey: NJFZQGAEWZNKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.422299
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4679935
• LogD (pH = 7.4): 2.4679906
• Log P: 2.4679945
• 摩尔折射率: 101.4291 cm^3
• 极化性: 38.78666 Å^3
• 极化表面积: 88.33 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: 0.78
• LOG S: -2.6
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6