3-({[(dimethyl-1,2-oxazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 653185
• 分子式: C15H25N3O4
• 平均质量: 311.3767
• 单一同位素质量: 311.1845063
• SMILES: c1(c(onc1C)C)CNCC1(C(=O)N(CCC1)CCOC)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1c(C)noc1C
• InChI: InChI=1S/C15H25N3O4/c1-11-13(12(2)22-17-11)9-16-10-15(20)5-4-6-18(14(15)19)7-8-21-3/h16,20H,4-10H2,1-3H3
• InChIKey: MBCSUZSDOIIXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(dimethyl-1,2-oxazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-({[(dimethyl-1,2-oxazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-({[(3,5-dimethylisoxazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0625184
• LogD (pH = 7.4): -1.3352021
• Log P: -0.6979015
• 摩尔折射率: 82.7762 cm^3
• 极化性: 31.63624 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.29
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7