4-(2-chloro-6-fluorobenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 530612
• 分子式: C18H16ClFN2O2
• 平均质量: 346.7832432
• 单一同位素质量: 346.08843366
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccc(cc1)C)c1c(F)cccc1Cl
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C18H16ClFN2O2/c1-12-5-7-13(8-6-12)22-10-9-21(11-16(22)23)18(24)17-14(19)3-2-4-15(17)20/h2-8H,9-11H2,1H3
• InChIKey: QFVMWIHGYADYKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-6-fluorobenzoyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-chloro-6-fluorobenzoyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(2-chloro-6-fluorobenzoyl)-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294873
• 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: 33.958996 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: 1.91
• LOG S: -3.36
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2