4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 349470
• 分子式: C14H18ClFN2O2
• 平均质量: 300.7563232
• 单一同位素质量: 300.10408373
• SMILES: c1(CN2C(C(=O)N(CC2)C)C)c(c(ccc1F)OC)Cl
• Canonical SMILES: COc1ccc(c(c1Cl)CN1CCN(C(=O)C1C)C)F
• InChI: InChI=1S/C14H18ClFN2O2/c1-9-14(19)17(2)6-7-18(9)8-10-11(16)4-5-12(20-3)13(10)15/h4-5,9H,6-8H2,1-3H3
• InChIKey: WVZYVACGYBXQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[(2-chloro-6-fluoro-3-methoxyphenyl)methyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-(2-chloro-6-fluoro-3-methoxybenzyl)-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9688548
• LogD (pH = 7.4): 2.0186765
• Log P: 2.01935
• 摩尔折射率: 76.3102 cm^3
• 极化性: 29.365534 Å^3
• 极化表面积: 32.78 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: 3.33
• LOG S: -4.24
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3