1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 691788
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)N1CCCC(C1)(O)CO)C)CC
• InChI: InChI=1S/C17H28N2O4/c1-4-18(5-2)10-14-9-15(13(3)23-14)16(21)19-8-6-7-17(22,11-19)12-20/h9,20,22H,4-8,10-12H2,1-3H3
• InChIKey: IZEIVZPGCCQCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: 1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}-3-(hydroxymethyl)piperidin-3-ol
• 别名: 1-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4066658
• LogD (pH = 7.4): -0.6329894
• Log P: 0.1951881
• 摩尔折射率: 90.1957 cm^3
• 极化性: 34.119434 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.3
• LOG S: -3.13
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6