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

• ChemBase编号: 451364
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CCc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CCC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H23FN4O/c1-21-9-8-20-17(21)14-22-10-12-23(13-11-22)18(24)7-4-15-2-5-16(19)6-3-15/h2-3,5-6,8-9H,4,7,10-14H2,1H3
• InChIKey: LACQQMQYNYLDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-fluorophenyl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 1-[3-(4-fluorophenyl)propanoyl]-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): 0.97650325
• LogD (pH = 7.4): 1.5671359
• Log P: 1.5886394
• 摩尔折射率: 91.6398 cm^3
• 极化性: 34.897034 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5