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

• ChemBase编号: 644422
• 分子式: C20H21FN2O3
• 平均质量: 356.3907432
• 单一同位素质量: 356.15362076
• SMILES: N1(C(=O)Cc2cc(c(cc2)O)F)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C20H21FN2O3/c1-14-2-4-15(5-3-14)12-22-8-9-23(13-20(22)26)19(25)11-16-6-7-18(24)17(21)10-16/h2-7,10,24H,8-9,11-13H2,1H3
• InChIKey: WOTXJVCMVDAYQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(3-fluoro-4-hydroxyphenyl)acetyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[(3-fluoro-4-hydroxyphenyl)acetyl]-1-(4-methylbenzyl)-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): 2.2747688
• LogD (pH = 7.4): 2.2348535
• Log P: 2.2753026
• 摩尔折射率: 96.5635 cm^3
• 极化性: 36.548386 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: 2.14
• LOG S: -3.05
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4