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

• ChemBase编号: 659506
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)C(c1ccc(cc1)C)N(C)C
• InChI: InChI=1S/C17H25N3O3/c1-13-5-7-14(8-6-13)15(18(2)3)16(21)19-9-11-20(12-10-19)17(22)23-4/h5-8,15H,9-12H2,1-4H3
• InChIKey: JRNCYDJLYMQIES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[2-(dimethylamino)-2-(4-methylphenyl)acetyl]piperazine-1-carboxylate
• 别名: methyl 4-[(dimethylamino)(4-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): -0.45931622
• LogD (pH = 7.4): 1.1422622
• Log P: 1.4517181
• 摩尔折射率: 89.0323 cm^3
• 极化性: 34.418552 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.81
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4