4-[(3-chloro-5-fluorophenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine

• ChemBase编号: 735026
• 分子式: C16H24ClFN2
• 平均质量: 298.8265632
• 单一同位素质量: 298.16120468
• SMILES: N1(C(CN(Cc2cc(cc(c2)F)Cl)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C16H24ClFN2/c1-4-16-11-19(5-6-20(16)12(2)3)10-13-7-14(17)9-15(18)8-13/h7-9,12,16H,4-6,10-11H2,1-3H3
• InChIKey: ZIBFKRMCSCHCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-5-fluorophenyl)methyl]-2-ethyl-1-(propan-2-yl)piperazine
• IUPAC传统名: 4-[(3-chloro-5-fluorophenyl)methyl]-2-ethyl-1-isopropylpiperazine
• 别名: 4-(3-chloro-5-fluorobenzyl)-2-ethyl-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.95599866
• LogD (pH = 7.4): 2.4793386
• Log P: 4.220989
• 摩尔折射率: 83.7822 cm^3
• 极化性: 32.580765 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.96
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4