4-{[3-(difluoromethoxy)phenyl]methyl}-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 608414
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: N1(C(=O)CN(Cc2cc(OC(F)F)ccc2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1cccc(c1)OC(F)F
• InChI: InChI=1S/C19H20F2N2O3/c1-25-16-7-5-15(6-8-16)23-10-9-22(13-18(23)24)12-14-3-2-4-17(11-14)26-19(20)21/h2-8,11,19H,9-10,12-13H2,1H3
• InChIKey: GLHUWXUGXKAXGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(difluoromethoxy)phenyl]methyl}-1-(4-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{[3-(difluoromethoxy)phenyl]methyl}-1-(4-methoxyphenyl)piperazin-2-one
• 别名: 4-[3-(difluoromethoxy)benzyl]-1-(4-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.538496
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.701377
• LogD (pH = 7.4): 3.1217449
• Log P: 3.1308846
• 摩尔折射率: 93.0448 cm^3
• 极化性: 35.60946 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6