2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-3-methylpyrazine

• ChemBase编号: 454954
• 分子式: C17H20ClFN4O
• 平均质量: 350.8183032
• 单一同位素质量: 350.13096718
• SMILES: c1(c(c(ccc1Cl)OC)F)CN1CCN(c2nccnc2C)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCN(CC1)c1nccnc1C)Cl
• InChI: InChI=1S/C17H20ClFN4O/c1-12-17(21-6-5-20-12)23-9-7-22(8-10-23)11-13-14(18)3-4-15(24-2)16(13)19/h3-6H,7-11H2,1-2H3
• InChIKey: LJTGWFDOSBWCEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-3-methylpyrazine
• IUPAC传统名: 2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-3-methylpyrazine
• 别名: 2-[4-(6-chloro-2-fluoro-3-methoxybenzyl)piperazin-1-yl]-3-methylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.080014
• LogD (pH = 7.4): 2.522522
• Log P: 2.5324407
• 摩尔折射率: 93.2249 cm^3
• 极化性: 35.12534 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.83
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4