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

• ChemBase编号: 598872
• 分子式: C18H30N2O4
• 平均质量: 338.4418
• 单一同位素质量: 338.22055745
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)N1CCC(CC1)(O)CO)CC
• InChI: InChI=1S/C18H30N2O4/c1-4-15-14(12-19(5-2)6-3)11-16(24-15)17(22)20-9-7-18(23,13-21)8-10-20/h11,21,23H,4-10,12-13H2,1-3H3
• InChIKey: FTBVTNJWUGWHPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3753133
• LogD (pH = 7.4): -0.6011802
• Log P: 0.26030758
• 摩尔折射率: 94.9405 cm^3
• 极化性: 35.95546 Å^3
• 极化表面积: 77.15 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: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.67
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 7