4-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 468312
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)CN(C(=O)CN(Cc2ccc(F)cc2)C)CC1)c1ccc(cc1)C
• Canonical SMILES: CN(CC(=O)N1CCN(C(=O)C1)c1ccc(cc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O2/c1-16-3-9-19(10-4-16)25-12-11-24(15-21(25)27)20(26)14-23(2)13-17-5-7-18(22)8-6-17/h3-10H,11-15H2,1-2H3
• InChIKey: IHHXJAQNQXNGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[N-(4-fluorobenzyl)-N-methylglycyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304459
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0143422
• LogD (pH = 7.4): 2.2046525
• Log P: 2.2939851
• 摩尔折射率: 103.0673 cm^3
• 极化性: 39.276325 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.63
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5