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

• ChemBase编号: 521255
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: n1(c(ncc1)CC)CC(=O)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CCc1nccn1CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H27FN4O/c1-3-19-22-10-12-25(19)15-20(26)23(2)17-8-6-11-24(14-17)13-16-7-4-5-9-18(16)21/h4-5,7,9-10,12,17H,3,6,8,11,13-15H2,1-2H3
• InChIKey: OVSVFGKGVSEEBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5121195
• LogD (pH = 7.4): 1.8921299
• Log P: 2.3718293
• 摩尔折射率: 100.7366 cm^3
• 极化性: 38.574356 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6