4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 779054
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: N1(C(=O)C(c2ccc(cc2)F)O)CC(=O)N(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C19H19FN2O4/c1-26-16-4-2-3-15(11-16)22-10-9-21(12-17(22)23)19(25)18(24)13-5-7-14(20)8-6-13/h2-8,11,18,24H,9-10,12H2,1H3
• InChIKey: LNRBSQGCFHOTLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[(4-fluorophenyl)(hydroxy)acetyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.410783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1261021
• LogD (pH = 7.4): 1.1260979
• Log P: 1.1261022
• 摩尔折射率: 92.5078 cm^3
• 极化性: 35.50168 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4