1-({5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 427118
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: C1(c2nc(no2)CN2CCN(CC2)C)(C(C1)(C)C)c1ccc(cc1)F
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)C1(CC1(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN4O/c1-18(2)13-19(18,14-4-6-15(20)7-5-14)17-21-16(22-25-17)12-24-10-8-23(3)9-11-24/h4-7H,8-13H2,1-3H3
• InChIKey: ATUYENLOXMWTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]-1,2,4-oxadiazol-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.369328
• LogD (pH = 7.4): 3.0653703
• Log P: 3.5096886
• 摩尔折射率: 106.948 cm^3
• 极化性: 36.459797 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.83
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4