2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase编号: 465752
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(n(ccn1)CC)C1CCN(CC(=O)NCCc2ccc(F)cc2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)CC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C20H27FN4O/c1-2-25-14-11-23-20(25)17-8-12-24(13-9-17)15-19(26)22-10-7-16-3-5-18(21)6-4-16/h3-6,11,14,17H,2,7-10,12-13,15H2,1H3,(H,22,26)
• InChIKey: NTDUCCRRLKQKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC传统名: 2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
• 别名: 2-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.816718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60616696
• LogD (pH = 7.4): 1.702011
• Log P: 2.0955033
• 摩尔折射率: 101.2126 cm^3
• 极化性: 38.497566 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.03
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7