1-(2,2-dimethoxyethyl)-4-[(4-fluoro-2-methylphenyl)methyl]piperazine

• ChemBase编号: 718643
• 分子式: C16H25FN2O2
• 平均质量: 296.3803032
• 单一同位素质量: 296.19000627
• SMILES: N1(Cc2c(cc(cc2)F)C)CCN(CC(OC)OC)CC1
• Canonical SMILES: COC(CN1CCN(CC1)Cc1ccc(cc1C)F)OC
• InChI: InChI=1S/C16H25FN2O2/c1-13-10-15(17)5-4-14(13)11-18-6-8-19(9-7-18)12-16(20-2)21-3/h4-5,10,16H,6-9,11-12H2,1-3H3
• InChIKey: VDDWZDLRKDCEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethoxyethyl)-4-[(4-fluoro-2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(2,2-dimethoxyethyl)-4-[(4-fluoro-2-methylphenyl)methyl]piperazine
• 别名: 1-(2,2-dimethoxyethyl)-4-(4-fluoro-2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39400965
• LogD (pH = 7.4): 2.1198525
• Log P: 2.6498125
• 摩尔折射率: 82.733 cm^3
• 极化性: 32.02885 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.59
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6