1-cyclobutanecarbonyl-N-[2-(5-methylfuran-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 572888
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCCc2oc(cc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C18H26N2O3/c1-13-5-6-16(23-13)7-10-19-17(21)14-8-11-20(12-9-14)18(22)15-3-2-4-15/h5-6,14-15H,2-4,7-12H2,1H3,(H,19,21)
• InChIKey: ICOSGXNVWXWMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-[2-(5-methylfuran-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-[2-(5-methylfuran-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[2-(5-methyl-2-furyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.453003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.175513
• LogD (pH = 7.4): 1.1755136
• Log P: 1.1755136
• 摩尔折射率: 88.3789 cm^3
• 极化性: 33.87468 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.96
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5