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

• ChemBase编号: 357855
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(C(=O)N2C(CN)CCCC2)oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: NCC1CCCCN1C(=O)c1cc(c(o1)CC)CN(CC)CC
• InChI: InChI=1S/C18H31N3O2/c1-4-16-14(13-20(5-2)6-3)11-17(23-16)18(22)21-10-8-7-9-15(21)12-19/h11,15H,4-10,12-13,19H2,1-3H3
• InChIKey: YNRMOMRMSVCVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidin-2-yl)methanamine
• IUPAC传统名: (1-{4-[(diethylamino)methyl]-5-ethylfuran-2-carbonyl}piperidin-2-yl)methanamine
• 别名: N-[(5-{[2-(aminomethyl)piperidin-1-yl]carbonyl}-2-ethyl-3-furyl)methyl]-N-ethylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.757573
• LogD (pH = 7.4): -0.79926074
• Log P: 1.8217306
• 摩尔折射率: 94.7963 cm^3
• 极化性: 36.214302 Å^3
• 极化表面积: 62.71 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: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.66
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 7