3-{[(furan-3-ylmethyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 654997
• 分子式: C14H22N2O4
• 平均质量: 282.33548
• 单一同位素质量: 282.15795719
• SMILES: C1(=O)C(O)(CNCc2cocc2)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1cocc1
• InChI: InChI=1S/C14H22N2O4/c1-19-8-6-16-5-2-4-14(18,13(16)17)11-15-9-12-3-7-20-10-12/h3,7,10,15,18H,2,4-6,8-9,11H2,1H3
• InChIKey: RTIWVNZOWFWWCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(furan-3-ylmethyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-{[(furan-3-ylmethyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[(3-furylmethyl)amino]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7488787
• LogD (pH = 7.4): -1.0145688
• Log P: -0.25313285
• 摩尔折射率: 74.1064 cm^3
• 极化性: 28.969988 Å^3
• 极化表面积: 74.94 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: -0.2
• LOG S: -2.4
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 7