4-[(4-chloro-2-fluorophenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 424332
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: C1(=O)N(CCN(C1C)Cc1c(cc(cc1)Cl)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc(cc1F)Cl
• InChI: InChI=1S/C19H20ClFN2O2/c1-13-19(24)23(16-5-7-17(25-2)8-6-16)10-9-22(13)12-14-3-4-15(20)11-18(14)21/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: VWHVHNDBOBMVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-chloro-2-fluorophenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-[(4-chloro-2-fluorophenyl)methyl]-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-(4-chloro-2-fluorobenzyl)-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.56695
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.609185
• LogD (pH = 7.4): 3.6763809
• Log P: 3.6773086
• 摩尔折射率: 96.0878 cm^3
• 极化性: 37.02568 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.53
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4