1-(3-fluoropyridin-4-yl)-4-[(4-methylphenyl)methyl]piperazine

• ChemBase编号: 724599
• 分子式: C17H20FN3
• 平均质量: 285.3592032
• 单一同位素质量: 285.16412588
• SMILES: N1(c2c(F)cncc2)CCN(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C17H20FN3/c1-14-2-4-15(5-3-14)13-20-8-10-21(11-9-20)17-6-7-19-12-16(17)18/h2-7,12H,8-11,13H2,1H3
• InChIKey: PZONEOIDDKSMGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-4-yl)-4-[(4-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(3-fluoropyridin-4-yl)-4-[(4-methylphenyl)methyl]piperazine
• 别名: 1-(3-fluoropyridin-4-yl)-4-(4-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.952917
• LogD (pH = 7.4): 2.8113525
• Log P: 3.0913332
• 摩尔折射率: 84.25 cm^3
• 极化性: 31.57651 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: 3.13
• LOG S: -2.95
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3