2-(furan-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-2-oxoacetamide

• ChemBase编号: 746137
• 分子式: C13H18N2O3
• 平均质量: 250.29362
• 单一同位素质量: 250.13174245
• SMILES: C(=O)(C(=O)NCC1CN(CCC1)C)c1occc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)C(=O)c1ccco1
• InChI: InChI=1S/C13H18N2O3/c1-15-6-2-4-10(9-15)8-14-13(17)12(16)11-5-3-7-18-11/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,14,17)
• InChIKey: IUJLEVITAWGZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(furan-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-2-oxoacetamide
• IUPAC传统名: 2-(furan-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-2-oxoacetamide
• 别名: 2-(2-furyl)-N-[(1-methylpiperidin-3-yl)methyl]-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.351622
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2017295
• LogD (pH = 7.4): -0.4289493
• Log P: 0.49643117
• 摩尔折射率: 67.5358 cm^3
• 极化性: 25.857752 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.56
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4