4-[(diethylamino)methyl]-5-ethyl-N-[2-(3-hydroxypiperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 419193
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: c1(cc(oc1CC)C(=O)NCCN1CC(O)CCC1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCCN1CCCC(C1)O)CC
• InChI: InChI=1S/C19H33N3O3/c1-4-17-15(13-21(5-2)6-3)12-18(25-17)19(24)20-9-11-22-10-7-8-16(23)14-22/h12,16,23H,4-11,13-14H2,1-3H3,(H,20,24)
• InChIKey: RREQHGBGDQLRCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(3-hydroxypiperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(3-hydroxypiperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(3-hydroxypiperidin-1-yl)ethyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.148854
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3242404
• LogD (pH = 7.4): 0.075796165
• Log P: 1.2790122
• 摩尔折射率: 101.6602 cm^3
• 极化性: 38.68205 Å^3
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.74
• 极化表面积: 68.95 Å^2
• 可自由旋转的化学键: 9