4-(3-chloro-4-fluorobenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 754923
• 分子式: C18H16ClFN2O2
• 平均质量: 346.7832432
• 单一同位素质量: 346.08843366
• SMILES: N1(C(=O)c2cc(c(cc2)F)Cl)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H16ClFN2O2/c1-12-2-5-14(6-3-12)22-9-8-21(11-17(22)23)18(24)13-4-7-16(20)15(19)10-13/h2-7,10H,8-9,11H2,1H3
• InChIKey: AKMBEOUBOVKREP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-4-fluorobenzoyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-chloro-4-fluorobenzoyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(3-chloro-4-fluorobenzoyl)-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294955
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1362326
• LogD (pH = 7.4): 3.1362326
• Log P: 3.1362326
• 摩尔折射率: 90.501 cm^3
• 极化性: 33.964504 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.08
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2