4-[(3-fluoro-4-methylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 342667
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)C)F)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C20H23FN2O2/c1-15-3-4-17(11-19(15)21)12-22-9-10-23(20(24)14-22)13-16-5-7-18(25-2)8-6-16/h3-8,11H,9-10,12-14H2,1-2H3
• InChIKey: HBVQHQWROXUOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluoro-4-methylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(3-fluoro-4-methylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-(3-fluoro-4-methylbenzyl)-1-(4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6838734
• LogD (pH = 7.4): 3.076226
• Log P: 3.0844357
• 摩尔折射率: 96.6653 cm^3
• 极化性: 36.9067 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5