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

• ChemBase编号: 316204
• 分子式: C17H20FN3
• 平均质量: 285.3592032
• 单一同位素质量: 285.16412588
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H20FN3/c1-14-11-17(5-6-19-14)21-9-7-20(8-10-21)13-15-3-2-4-16(18)12-15/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: QFUNOGJVSNPFIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42402542
• LogD (pH = 7.4): 1.2520717
• Log P: 2.7092822
• 摩尔折射率: 83.8003 cm^3
• 极化性: 31.574774 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: 2.83
• LOG S: -2.69
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3