1-[(3-chlorophenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazine

• ChemBase编号: 327700
• 分子式: C15H20ClF3N2
• 平均质量: 320.7809096
• 单一同位素质量: 320.12671099
• SMILES: C(C(CN1CCN(Cc2cc(Cl)ccc2)CC1)C)(F)(F)F
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)CC(C(F)(F)F)C
• InChI: InChI=1S/C15H20ClF3N2/c1-12(15(17,18)19)10-20-5-7-21(8-6-20)11-13-3-2-4-14(16)9-13/h2-4,9,12H,5-8,10-11H2,1H3
• InChIKey: NAHRPSYHARYKKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazine
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazine
• 别名: 1-(3-chlorobenzyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.567794
• LogD (pH = 7.4): 3.2891736
• Log P: 3.789649
• 摩尔折射率: 79.9807 cm^3
• 极化性: 30.291151 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.14
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5