3-(2-fluorophenyl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-phenylpropan-1-one

• ChemBase编号: 319104
• 分子式: C24H27FN4O
• 平均质量: 406.4957832
• 单一同位素质量: 406.21688972
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CC(c2c(F)cccc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CC(c1ccccc1F)c1ccccc1
• InChI: InChI=1S/C24H27FN4O/c1-27-12-11-26-23(27)18-28-13-15-29(16-14-28)24(30)17-21(19-7-3-2-4-8-19)20-9-5-6-10-22(20)25/h2-12,21H,13-18H2,1H3
• InChIKey: ZXESHVFPYLMARG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-phenylpropan-1-one
• IUPAC传统名: 3-(2-fluorophenyl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-3-phenylpropan-1-one
• 别名: 1-[3-(2-fluorophenyl)-3-phenylpropanoyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3973262
• LogD (pH = 7.4): 2.987959
• Log P: 3.0094626
• 摩尔折射率: 116.2834 cm^3
• 极化性: 44.474194 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.07
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6