1-cyclopentyl-4-[2-(2,4,6-trifluorophenyl)ethyl]piperazine

• ChemBase编号: 677321
• 分子式: C17H23F3N2
• 平均质量: 312.3731296
• 单一同位素质量: 312.18133341
• SMILES: c1(c(cc(cc1F)F)F)CCN1CCN(CC1)C1CCCC1
• Canonical SMILES: Fc1cc(F)cc(c1CCN1CCN(CC1)C1CCCC1)F
• InChI: InChI=1S/C17H23F3N2/c18-13-11-16(19)15(17(20)12-13)5-6-21-7-9-22(10-8-21)14-3-1-2-4-14/h11-12,14H,1-10H2
• InChIKey: RBKYQXXPKHAXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[2-(2,4,6-trifluorophenyl)ethyl]piperazine
• IUPAC传统名: 1-cyclopentyl-4-[2-(2,4,6-trifluorophenyl)ethyl]piperazine
• 别名: 1-cyclopentyl-4-[2-(2,4,6-trifluorophenyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.57642007
• LogD (pH = 7.4): 2.1099815
• Log P: 3.833231
• 摩尔折射率: 82.4682 cm^3
• 极化性: 31.128914 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: 3.15
• LOG S: -2.75
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4