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

• ChemBase编号: 657354
• 分子式: C19H20ClFN2O
• 平均质量: 346.8263032
• 单一同位素质量: 346.12481917
• SMILES: N1(C(=O)CN(Cc2cc(c(cc2)Cl)F)CC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C19H20ClFN2O/c1-14-3-2-4-15(9-14)12-23-8-7-22(13-19(23)24)11-16-5-6-17(20)18(21)10-16/h2-6,9-10H,7-8,11-13H2,1H3
• InChIKey: JGTNDVDXHFJHLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7547119
• LogD (pH = 7.4): 3.844872
• Log P: 3.8461516
• 摩尔折射率: 95.0069 cm^3
• 极化性: 36.286076 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.8
• LOG S: -4.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4