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

• ChemBase编号: 683380
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(N1CCC(C(=O)NCCc2oc(cc2)C)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C17H24N2O3/c1-12-2-5-15(22-12)6-9-18-16(20)13-7-10-19(11-8-13)17(21)14-3-4-14/h2,5,13-14H,3-4,6-11H2,1H3,(H,18,20)
• InChIKey: FKBCOBAVPVQWFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.393736
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7309446
• LogD (pH = 7.4): 0.73094493
• Log P: 0.73094493
• 摩尔折射率: 83.7779 cm^3
• 极化性: 32.038948 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: 1.11
• LOG S: -2.37
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5