4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 352315
• 分子式: C19H20ClFN2O
• 平均质量: 346.8263032
• 单一同位素质量: 346.12481917
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2Cl)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H20ClFN2O/c1-13-5-3-6-15(9-13)23-10-14(2)22(12-19(23)24)11-16-17(20)7-4-8-18(16)21/h3-9,14H,10-12H2,1-2H3
• InChIKey: MCJZNSUKNWTNPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-(2-chloro-6-fluorobenzyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.523014
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.117415
• LogD (pH = 7.4): 4.1951256
• Log P: 4.196212
• 摩尔折射率: 94.5907 cm^3
• 极化性: 36.257637 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -4.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3