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

• ChemBase编号: 389121
• 分子式: C12H24N2O3
• 平均质量: 244.33056
• 单一同位素质量: 244.17869264
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(CC)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(CC)C
• InChI: InChI=1S/C12H24N2O3/c1-4-13(2)10-12(16)6-5-7-14(11(12)15)8-9-17-3/h16H,4-10H2,1-3H3
• InChIKey: XCWFKZOTFFMOEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.447028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6698332
• LogD (pH = 7.4): -2.1847057
• Log P: -0.37799558
• 摩尔折射率: 67.0237 cm^3
• 极化性: 26.169937 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: 0.19
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4