3-hydroxy-1-(2-methoxyethyl)-3-({methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 838313
• 分子式: C14H24N4O4
• 平均质量: 312.36476
• 单一同位素质量: 312.17975527
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN(Cc1nc(on1)C)C)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN(Cc1noc(n1)C)C
• InChI: InChI=1S/C14H24N4O4/c1-11-15-12(16-22-11)9-17(2)10-14(20)5-4-6-18(13(14)19)7-8-21-3/h20H,4-10H2,1-3H3
• InChIKey: MHCVZBHIXQELBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.441793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3913507
• LogD (pH = 7.4): -0.75356346
• Log P: -0.7346242
• 摩尔折射率: 81.4552 cm^3
• 极化性: 30.88314 Å^3
• 极化表面积: 91.93 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: 7
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.03
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7