ethyl 4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate

• ChemBase编号: 513926
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C18H27N3O3/c1-5-24-18(23)21-12-10-20(11-13-21)17(22)16(19(3)4)15-9-7-6-8-14(15)2/h6-9,16H,5,10-13H2,1-4H3
• InChIKey: YBUCYGNMEVOFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(dimethylamino)-2-(2-methylphenyl)acetyl]piperazine-1-carboxylate
• 别名: ethyl 4-[(dimethylamino)(2-methylphenyl)acetyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13484207
• LogD (pH = 7.4): 1.4816254
• Log P: 1.808526
• 摩尔折射率: 93.7809 cm^3
• 极化性: 36.257523 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.36
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5