5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]furan-2-carboxamide

• ChemBase编号: 448260
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: c1(oc(C#CC(O)(C)C)cc1)C(=O)NCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C17H24N2O3/c1-17(2,21)9-8-14-6-7-15(22-14)16(20)18-11-13-5-4-10-19(3)12-13/h6-7,13,21H,4-5,10-12H2,1-3H3,(H,18,20)
• InChIKey: UNQHURMSWKNQFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(1-methylpiperidin-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.470186
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1429496
• LogD (pH = 7.4): -0.47680408
• Log P: 0.9604195
• 摩尔折射率: 83.9766 cm^3
• 极化性: 32.458633 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.91
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5