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

• ChemBase编号: 727379
• 分子式: C17H19ClFN3O2
• 平均质量: 351.8030632
• 单一同位素质量: 351.11498276
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)COc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)COc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H19ClFN3O2/c1-21-9-6-20-17(21)12-4-7-22(8-5-12)16(23)11-24-13-2-3-15(19)14(18)10-13/h2-3,6,9-10,12H,4-5,7-8,11H2,1H3
• InChIKey: WKJMSKJTFWBGKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.586243
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4827968
• LogD (pH = 7.4): 2.1460536
• Log P: 2.1786869
• 摩尔折射率: 89.331 cm^3
• 极化性: 34.187077 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.28
• LOG S: -3.71
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4