3-(2-ethyl-1H-imidazol-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide

• ChemBase编号: 668622
• 分子式: C23H33FN4O
• 平均质量: 400.5327232
• 单一同位素质量: 400.26383992
• SMILES: n1(c(ncc1)CC)CCC(=O)N(CC1CCN(CCc2c(F)cccc2)CC1)C
• Canonical SMILES: CCc1nccn1CCC(=O)N(CC1CCN(CC1)CCc1ccccc1F)C
• InChI: InChI=1S/C23H33FN4O/c1-3-22-25-12-17-28(22)16-11-23(29)26(2)18-19-8-13-27(14-9-19)15-10-20-6-4-5-7-21(20)24/h4-7,12,17,19H,3,8-11,13-16,18H2,1-2H3
• InChIKey: NXTJQSXCKSYAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0058494
• LogD (pH = 7.4): 1.533866
• Log P: 2.900701
• 摩尔折射率: 115.2298 cm^3
• 极化性: 44.02181 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8