N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide

• ChemBase编号: 776026
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: C1(C(=O)N(Cc2oc(cc2)C)C)CN(C(=O)CC1)CC=C
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)N(Cc1ccc(o1)C)C
• InChI: InChI=1S/C16H22N2O3/c1-4-9-18-10-13(6-8-15(18)19)16(20)17(3)11-14-7-5-12(2)21-14/h4-5,7,13H,1,6,8-11H2,2-3H3
• InChIKey: PXQIFWQKQJZGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methylfuran-2-yl)methyl]-6-oxo-1-(prop-2-en-1-yl)piperidine-3-carboxamide
• 别名: 1-allyl-N-methyl-N-[(5-methyl-2-furyl)methyl]-6-oxopiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.82322764
• LogD (pH = 7.4): 0.8232278
• Log P: 0.8232278
• 摩尔折射率: 80.773 cm^3
• 极化性: 30.67639 Å^3
• 极化表面积: 53.76 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: 0
• Log P: 1.13
• LOG S: -2.28
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5