1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 833641
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(C(=O)N2CCN(Cc3cc(F)ccc3)CC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCN(CC1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C18H22FN3O2/c1-3-16-20-13(2)17(24-16)18(23)22-9-7-21(8-10-22)12-14-5-4-6-15(19)11-14/h4-6,11H,3,7-10,12H2,1-2H3
• InChIKey: KPFZRIWOAYOCPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2831022
• LogD (pH = 7.4): 1.7899593
• Log P: 1.8023962
• 摩尔折射率: 90.0549 cm^3
• 极化性: 33.811058 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.06
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4