1-(5-chloro-3-fluoropyridin-2-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 608843
• 分子式: C16H18ClFN4
• 平均质量: 320.7923232
• 单一同位素质量: 320.1204025
• SMILES: c1(ncc(cc1F)Cl)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H18ClFN4/c1-12-3-2-4-19-15(12)11-21-5-7-22(8-6-21)16-14(18)9-13(17)10-20-16/h2-4,9-10H,5-8,11H2,1H3
• InChIKey: GEVUCHWJFCFQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-3-fluoropyridin-2-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(5-chloro-3-fluoropyridin-2-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4874833
• LogD (pH = 7.4): 3.1340954
• Log P: 3.153635
• 摩尔折射率: 86.6892 cm^3
• 极化性: 32.58942 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -1.14
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3