4-(3-chloro-5-fluorobenzoyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 589406
• 分子式: C18H16ClFN2O2
• 平均质量: 346.7832432
• 单一同位素质量: 346.08843366
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C18H16ClFN2O2/c1-12-2-4-16(5-3-12)22-7-6-21(11-17(22)23)18(24)13-8-14(19)10-15(20)9-13/h2-5,8-10H,6-7,11H2,1H3
• InChIKey: CPTIRYYQAYUVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-5-fluorobenzoyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-chloro-5-fluorobenzoyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(3-chloro-5-fluorobenzoyl)-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.294954
• 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: 33.94291 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: 2.23
• LOG S: -3.63
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2