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

• ChemBase编号: 495043
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)OC)F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H21FN2O3/c1-24-16-5-3-4-15(10-16)22-9-8-21(13-19(22)23)12-14-6-7-17(25-2)11-18(14)20/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: MAMUAXWIAWZDCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.5278
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2430634
• LogD (pH = 7.4): 2.345355
• Log P: 2.3468282
• 摩尔折射率: 93.2523 cm^3
• 极化性: 35.82515 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5