2-ethyl-4-[(3-fluoro-2-methylphenyl)methyl]-1-(propan-2-yl)piperazine

• ChemBase编号: 757327
• 分子式: C17H27FN2
• 平均质量: 278.4080832
• 单一同位素质量: 278.21582709
• SMILES: N1(C(CN(Cc2c(c(F)ccc2)C)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cccc(c1C)F
• InChI: InChI=1S/C17H27FN2/c1-5-16-12-19(9-10-20(16)13(2)3)11-15-7-6-8-17(18)14(15)4/h6-8,13,16H,5,9-12H2,1-4H3
• InChIKey: POACFCZITUWCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[(3-fluoro-2-methylphenyl)methyl]-1-(propan-2-yl)piperazine
• IUPAC传统名: 2-ethyl-4-[(3-fluoro-2-methylphenyl)methyl]-1-isopropylpiperazine
• 别名: 2-ethyl-4-(3-fluoro-2-methylbenzyl)-1-isopropylpiperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8191547
• LogD (pH = 7.4): 2.2782502
• Log P: 4.130366
• 摩尔折射率: 84.0186 cm^3
• 极化性: 32.487816 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: 3.34
• LOG S: -3.08
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4