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

• ChemBase编号: 579199
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)O)Cl)CC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H21ClN2O2/c1-14-2-4-15(5-3-14)12-22-9-8-21(13-19(22)24)11-16-6-7-18(23)17(20)10-16/h2-7,10,23H,8-9,11-13H2,1H3
• InChIKey: JGGQDSBFMRIHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(3-chloro-4-hydroxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(3-chloro-4-hydroxybenzyl)-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 7.9270577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.212628
• LogD (pH = 7.4): 3.2846262
• Log P: 3.3998842
• 摩尔折射率: 96.7714 cm^3
• 极化性: 37.222446 Å^3
• 极化表面积: 43.78 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: 2.86
• LOG S: -3.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4