1-(3-chlorophenyl)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperazin-2-one

• ChemBase编号: 426475
• 分子式: C18H16ClFN2O3
• 平均质量: 362.7826432
• 单一同位素质量: 362.08334828
• SMILES: N1(C(=O)CN(C(=O)Cc2cc(c(cc2)O)F)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C18H16ClFN2O3/c19-13-2-1-3-14(10-13)22-7-6-21(11-18(22)25)17(24)9-12-4-5-16(23)15(20)8-12/h1-5,8,10,23H,6-7,9,11H2
• InChIKey: FXLAIQOFZKNHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-[(3-fluoro-4-hydroxyphenyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2988775
• LogD (pH = 7.4): 2.2589622
• Log P: 2.2994113
• 摩尔折射率: 91.4921 cm^3
• 极化性: 34.86845 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.35
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3