1-[(3,5-dimethylphenyl)methyl]-4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-2-one

• ChemBase编号: 682479
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)C(c2ccc(cc2)F)O)CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1CCN(C(=O)C1)Cc1cc(C)cc(c1)C)O
• InChI: InChI=1S/C21H23FN2O3/c1-14-9-15(2)11-16(10-14)12-23-7-8-24(13-19(23)25)21(27)20(26)17-3-5-18(22)6-4-17/h3-6,9-11,20,26H,7-8,12-13H2,1-2H3
• InChIKey: PCVPTHUVRJBXLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(4-fluorophenyl)-2-hydroxyacetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(4-fluorophenyl)(hydroxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.411358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3771307
• LogD (pH = 7.4): 2.3771267
• Log P: 2.377131
• 摩尔折射率: 100.962 cm^3
• 极化性: 38.319073 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.21
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4