2-(4-chlorophenoxy)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 482162
• 分子式: C18H22ClN3O2
• 平均质量: 347.83918
• 单一同位素质量: 347.14005464
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)COc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)COc1ccc(cc1)Cl
• InChI: InChI=1S/C18H22ClN3O2/c1-2-21-12-9-20-18(21)14-7-10-22(11-8-14)17(23)13-24-16-5-3-15(19)4-6-16/h3-6,9,12,14H,2,7-8,10-11,13H2,1H3
• InChIKey: QYVQASJMHVKTFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenoxy)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chlorophenoxy)-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(4-chlorophenoxy)acetyl]-4-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 16.58628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7102866
• LogD (pH = 7.4): 2.3619921
• Log P: 2.392793
• 摩尔折射率: 93.8632 cm^3
• 极化性: 36.26055 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.82
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5