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

• ChemBase编号: 420250
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C2CN(C(=O)COc3ccc(F)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)COc1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2/c1-2-21-11-9-20-18(21)14-4-3-10-22(12-14)17(23)13-24-16-7-5-15(19)6-8-16/h5-9,11,14H,2-4,10,12-13H2,1H3
• InChIKey: QZNSOVKDYFQKDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.580114
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4185369
• LogD (pH = 7.4): 2.058306
• Log P: 2.0873578
• 摩尔折射率: 89.1208 cm^3
• 极化性: 34.07048 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: 1.92
• LOG S: -3.26
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5