ethyl 2-({2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl}amino)acetate

• ChemBase编号: 604727
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(c1c(NCC(=O)OCC)cccc1)N1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CCOC(=O)CNc1ccccc1C(=O)N1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O3/c1-3-28-21(26)16-23-20-7-5-4-6-19(20)22(27)25-14-12-24(13-15-25)18-10-8-17(2)9-11-18/h4-11,23H,3,12-16H2,1-2H3
• InChIKey: WINUISCMPUFXRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl}amino)acetate
• IUPAC传统名: ethyl 2-({2-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl}amino)acetate
• 别名: ethyl [(2-{[4-(4-methylphenyl)piperazin-1-yl]carbonyl}phenyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 13.3630705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6167343
• LogD (pH = 7.4): 3.6262398
• Log P: 3.6263628
• 摩尔折射率: 112.3157 cm^3
• 极化性: 41.56853 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.35
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7