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

• ChemBase编号: 380685
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: N1(C(=O)CN(Cc2c(cc(cc2)OC)F)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H23FN2O3/c1-25-17-5-3-4-15(10-17)12-23-9-8-22(14-20(23)24)13-16-6-7-18(26-2)11-19(16)21/h3-7,10-11H,8-9,12-14H2,1-2H3
• InChIKey: SXKFSZMJDPSBLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2562432
• LogD (pH = 7.4): 2.4109664
• Log P: 2.413343
• 摩尔折射率: 98.0873 cm^3
• 极化性: 37.67107 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: 2.52
• LOG S: -3.96
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6