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

• ChemBase编号: 724605
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)COc2c(cc(cc2)Cl)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-3-22-11-8-21-19(22)15-6-9-23(10-7-15)18(24)13-25-17-5-4-16(20)12-14(17)2/h4-5,8,11-12,15H,3,6-7,9-10,13H2,1-2H3
• InChIKey: QCIIKKJOSVHDGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.585823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.223708
• LogD (pH = 7.4): 2.8754134
• Log P: 2.9062142
• 摩尔折射率: 98.9044 cm^3
• 极化性: 38.022724 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: 2.9
• LOG S: -4.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5