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

• ChemBase编号: 671633
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: N1(C(=O)CCC(C(=O)NCCc2oc(cc2)C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C16H24N2O4/c1-12-3-5-14(22-12)7-8-17-16(20)13-4-6-15(19)18(11-13)9-10-21-2/h3,5,13H,4,6-11H2,1-2H3,(H,17,20)
• InChIKey: ZHDDXYQDJMFZDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11871395
• LogD (pH = 7.4): -0.11871383
• Log P: -0.118713826
• 摩尔折射率: 82.6225 cm^3
• 极化性: 31.64595 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.1
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6