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

• ChemBase编号: 380490
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: n1(C(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)C)c(ncc1)C
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)C(n1ccnc1C)C
• InChI: InChI=1S/C18H23FN4O/c1-14(23-7-6-20-15(23)2)18(24)22-10-8-21(9-11-22)13-16-4-3-5-17(19)12-16/h3-7,12,14H,8-11,13H2,1-2H3
• InChIKey: PCVLZXWRKOEKDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17141548
• LogD (pH = 7.4): 1.3674645
• Log P: 1.6029683
• 摩尔折射率: 91.4234 cm^3
• 极化性: 34.898796 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.71
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4