1-methyl-4-[(2-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperazine

• ChemBase编号: 819241
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: c1(c(Oc2c(CN3CCN(CC3)C)cccc2)nccc1)C(F)(F)F
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-23-9-11-24(12-10-23)13-14-5-2-3-7-16(14)25-17-15(18(19,20)21)6-4-8-22-17/h2-8H,9-13H2,1H3
• InChIKey: PKGIVYBHDPIPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(2-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(2-{[3-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperazine
• 别名: 1-methyl-4-(2-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9976635
• LogD (pH = 7.4): 2.7670803
• Log P: 3.5166829
• 摩尔折射率: 91.0219 cm^3
• 极化性: 34.118202 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.92
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4