4-(5-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carbaldehyde

• ChemBase编号: 164417
• 分子式: C13H14ClN3O2
• 平均质量: 279.72216
• 单一同位素质量: 279.07745438
• SMILES: c1c(ccc2c1[nH]c(=O)n2C1CCN(CC1)C=O)Cl
• Canonical SMILES: O=CN1CCC(CC1)n1c(=O)[nH]c2c1ccc(c2)Cl
• InChI: InChI=1S/C13H14ClN3O2/c14-9-1-2-12-11(7-9)15-13(19)17(12)10-3-5-16(8-18)6-4-10/h1-2,7-8,10H,3-6H2,(H,15,19)
• InChIKey: KVXFJSQPTDUFPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidine-1-carbaldehyde
• IUPAC传统名: 4-(5-chloro-2-oxo-3H-1,3-benzodiazol-1-yl)piperidine-1-carbaldehyde
• 别名: 4-(6-Chloro-1,2-dihydro-2-oxobenzo[d]imidazol-3-yl)piperidine-1-carbaldehyde; 5-Chloro-1-(4-formylpiperidinyl)-1,3-dihydro-2H-benzimidazol-2-one; 5-Chloro-1-(4-formylpiperidinyl)-1H-benzimidazol-2(3H)-one; 4-(5-Chloro-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-1-formylpiperidine

登记号

• PubChem SID: 162258552
• PubChem CID: 71314765

理论计算性质

• Acid pKa: 12.751601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.99945384
• LogD (pH = 7.4): 0.9994533
• Log P: 0.99945515
• 摩尔折射率: 73.1473 cm^3
• 极化性: 27.22391 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C374925

An impurity of the gastrokinetic and antinauseant drug Domperidone (D531100).