4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 487700
• 分子式: C19H20F2N2O3
• 平均质量: 362.3705064
• 单一同位素质量: 362.14419895
• SMILES: N1(C(=O)CN(Cc2c(c(ccc2OC)F)F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1c(OC)ccc(c1F)F
• InChI: InChI=1S/C19H20F2N2O3/c1-25-14-5-3-4-13(10-14)23-9-8-22(12-18(23)24)11-15-17(26-2)7-6-16(20)19(15)21/h3-7,10H,8-9,11-12H2,1-2H3
• InChIKey: SGUBEIYLIYSQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2,3-difluoro-6-methoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(2,3-difluoro-6-methoxybenzyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.527752
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4670138
• LogD (pH = 7.4): 2.4892395
• Log P: 2.4895303
• 摩尔折射率: 93.4687 cm^3
• 极化性: 35.54282 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: 2.75
• LOG S: -4.19
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5