1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 715238
• 分子式: C19H23ClFN3
• 平均质量: 347.8574232
• 单一同位素质量: 347.15645365
• SMILES: c1(c(c(ccc1Cl)C)F)CN1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)Cc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C19H23ClFN3/c1-14-4-3-7-22-18(14)13-24-10-8-23(9-11-24)12-16-17(20)6-5-15(2)19(16)21/h3-7H,8-13H2,1-2H3
• InChIKey: TVEMADLCBHSOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-(6-chloro-2-fluoro-3-methylbenzyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7229738
• LogD (pH = 7.4): 4.0098834
• Log P: 4.1236243
• 摩尔折射率: 97.6879 cm^3
• 极化性: 37.439754 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.21
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4