1-(3-methylpyridin-4-yl)-4-[(2,3,6-trifluorophenyl)methyl]piperazine

• ChemBase编号: 556532
• 分子式: C17H18F3N3
• 平均质量: 321.3401296
• 单一同位素质量: 321.14528225
• SMILES: c1(c(c(ccc1F)F)F)CN1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C17H18F3N3/c1-12-10-21-5-4-16(12)23-8-6-22(7-9-23)11-13-14(18)2-3-15(19)17(13)20/h2-5,10H,6-9,11H2,1H3
• InChIKey: LSCNMEMHAUCJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-[(2,3,6-trifluorophenyl)methyl]piperazine
• IUPAC传统名: 1-(3-methylpyridin-4-yl)-4-[(2,3,6-trifluorophenyl)methyl]piperazine
• 别名: 1-(3-methylpyridin-4-yl)-4-(2,3,6-trifluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.053709
• LogD (pH = 7.4): 2.4474285
• Log P: 3.376737
• 摩尔折射率: 84.6828 cm^3
• 极化性: 30.976294 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.05
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3