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

• ChemBase编号: 697324
• 分子式: C19H18ClFN2O2
• 平均质量: 360.8098232
• 单一同位素质量: 360.10408373
• SMILES: N1(C(=O)c2cc(cc(c2)F)Cl)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cc(F)cc(c1)Cl
• InChI: InChI=1S/C19H18ClFN2O2/c1-12-3-5-17(6-4-12)23-10-13(2)22(11-18(23)24)19(25)14-7-15(20)9-16(21)8-14/h3-9,13H,10-11H2,1-2H3
• InChIKey: BUFIESQGTRJENO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283331
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5528076
• LogD (pH = 7.4): 3.5528076
• Log P: 3.5528076
• 摩尔折射率: 94.9198 cm^3
• 极化性: 35.773525 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: 2.72
• LOG S: -4.15
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2