4-[2-(2,3-dimethylphenoxy)acetyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 342735
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)CN(C(=O)COc2c(c(ccc2)C)C)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)Cc1ccccc1F)COc1cccc(c1C)C
• InChI: InChI=1S/C21H23FN2O3/c1-15-6-5-9-19(16(15)2)27-14-21(26)24-11-10-23(20(25)13-24)12-17-7-3-4-8-18(17)22/h3-9H,10-14H2,1-2H3
• InChIKey: REPMVCOEGUINED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dimethylphenoxy)acetyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(2,3-dimethylphenoxy)acetyl]-1-[(2-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(2,3-dimethylphenoxy)acetyl]-1-(2-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 16.489096
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.774853
• LogD (pH = 7.4): 2.774853
• Log P: 2.774853
• 摩尔折射率: 100.864 cm^3
• 极化性: 38.381798 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.33
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5