1-(3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 526372
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1c(onc1CN(C)C)C1CN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1onc(n1)CN(C)C
• InChI: InChI=1S/C13H22N4O3/c1-16(2)8-11-14-13(20-15-11)10-5-4-6-17(7-10)12(18)9-19-3/h10H,4-9H2,1-3H3
• InChIKey: WMORERVZYZWQCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}piperidin-1-yl)-2-methoxyethanone
• 别名: ({5-[1-(methoxyacetyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 19.830288
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.43054253
• LogD (pH = 7.4): 0.046418205
• Log P: 0.057635244
• 摩尔折射率: 75.4651 cm^3
• 极化性: 28.459675 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.27
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5