methyl 2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]acetate

• ChemBase编号: 120742
• 分子式: C12H16ClN3O2
• 平均质量: 269.72734
• 单一同位素质量: 269.09310445
• SMILES: N1(c2nnc(cc2)Cl)CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C12H16ClN3O2/c1-18-12(17)8-9-4-6-16(7-5-9)11-3-2-10(13)14-15-11/h2-3,9H,4-8H2,1H3
• InChIKey: KHAMUSVSMZIOQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]acetate
• IUPAC传统名: methyl 2-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]acetate
• 别名: methyl 2-(1-(6-chloropyridazin-3-yl)piperidin-4-yl)acetate

登记号

• PubChem SID: 162215095
• PubChem CID: 56723895

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7099417
• LogD (pH = 7.4): 1.7101305
• Log P: 1.7101328
• 摩尔折射率: 72.0987 cm^3
• 极化性: 26.459372 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true