1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethan-1-one

• ChemBase编号: 680057
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(C2CN(C(=O)CN(Cc3ccc(F)cc3)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C20H27FN4O/c1-3-24-12-10-22-20(24)17-5-4-11-25(14-17)19(26)15-23(2)13-16-6-8-18(21)9-7-16/h6-10,12,17H,3-5,11,13-15H2,1-2H3
• InChIKey: YMZCZXNSOKPDFY-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-fluorophenyl)methyl](methyl)amino}ethan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethanone
• 别名: 2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-N-(4-fluorobenzyl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.048715223
• LogD (pH = 7.4): 1.9941258
• Log P: 2.1864257
• 摩尔折射率: 101.2003 cm^3
• 极化性: 38.571434 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: 2.57
• LOG S: -4.01
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6