1-(2-fluorophenyl)-4-[(2-methylpyridin-3-yl)methyl]piperazine

• ChemBase编号: 702969
• 分子式: C17H20FN3
• 平均质量: 285.3592032
• 单一同位素质量: 285.16412588
• SMILES: N1(c2c(F)cccc2)CCN(Cc2c(nccc2)C)CC1
• Canonical SMILES: Cc1ncccc1CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C17H20FN3/c1-14-15(5-4-8-19-14)13-20-9-11-21(12-10-20)17-7-3-2-6-16(17)18/h2-8H,9-13H2,1H3
• InChIKey: QCIMQEXJBAXYCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-4-[(2-methylpyridin-3-yl)methyl]piperazine
• IUPAC传统名: 1-(2-fluorophenyl)-4-[(2-methylpyridin-3-yl)methyl]piperazine
• 别名: 1-(2-fluorophenyl)-4-[(2-methyl-3-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0088562
• LogD (pH = 7.4): 2.4994545
• Log P: 2.7092822
• 摩尔折射率: 83.8003 cm^3
• 极化性: 31.580746 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: 2.58
• LOG S: -2.82
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3