2-(4-chloro-2-methylphenoxy)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 505987
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: N1(C(=O)COc2c(cc(cc2)Cl)C)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)OCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C17H20ClN3O2/c1-12-9-14(18)4-5-15(12)23-11-16(22)21-8-2-3-13(10-21)17-19-6-7-20-17/h4-7,9,13H,2-3,8,10-11H2,1H3,(H,19,20)
• InChIKey: GONNASMRFIJJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(4-chloro-2-methylphenoxy)acetyl]-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.868067
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7256167
• LogD (pH = 7.4): 2.4389112
• Log P: 2.4816377
• 摩尔折射率: 89.1051 cm^3
• 极化性: 34.42965 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.49
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4