2-(1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidin-2-yl)acetamide

• ChemBase编号: 730230
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: c1(C(=O)N2C(CC(=O)N)CCCC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCCCC1CC(=O)N)CC
• InChI: InChI=1S/C19H31N3O3/c1-4-16-14(13-21(5-2)6-3)11-17(25-16)19(24)22-10-8-7-9-15(22)12-18(20)23/h11,15H,4-10,12-13H2,1-3H3,(H2,20,23)
• InChIKey: NKDDBQDQNZLUFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidin-2-yl)acetamide
• IUPAC传统名: 2-(1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidin-2-yl)acetamide
• 别名: 2-(1-{4-[(diethylamino)methyl]-5-ethyl-2-furoyl}piperidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.585606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1084158
• LogD (pH = 7.4): 0.66571677
• Log P: 1.526768
• 摩尔折射率: 99.4527 cm^3
• 极化性: 37.752636 Å^3
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.57
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 8