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

• ChemBase编号: 498052
• 分子式: C19H21FN2O
• 平均质量: 312.3812432
• 单一同位素质量: 312.16379152
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)F)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C19H21FN2O/c1-14-5-3-4-6-18(14)22-10-9-21(13-19(22)23)12-16-7-8-17(20)15(2)11-16/h3-8,11H,9-10,12-13H2,1-2H3
• InChIKey: WFNOVAWZXODGOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.531208
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3161047
• LogD (pH = 7.4): 3.6816378
• Log P: 3.6890137
• 摩尔折射率: 90.4083 cm^3
• 极化性: 34.29978 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.55
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3