1-cyclopropyl-N-[2-(5-methylfuran-2-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 748354
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(CC(C(=O)NCCc2oc(cc2)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C16H22N2O3/c1-11-2-6-14(21-11)8-9-17-16(20)12-3-7-15(19)18(10-12)13-4-5-13/h2,6,12-13H,3-5,7-10H2,1H3,(H,17,20)
• InChIKey: JBGKDQYZLYPSHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-(5-methylfuran-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-(5-methylfuran-2-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[2-(5-methyl-2-furyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.309398
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.39382607
• LogD (pH = 7.4): 0.39382622
• Log P: 0.39382622
• 摩尔折射率: 78.7902 cm^3
• 极化性: 30.204374 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: 1.08
• LOG S: -2.7
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5