4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 421248
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: C(=O)(N1CCN(C(=O)C(c2cc(ccc2)C)N(C)C)CC1)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCN(CC1)C(=O)N(C)C)c1cccc(c1)C)C
• InChI: InChI=1S/C18H28N4O2/c1-14-7-6-8-15(13-14)16(19(2)3)17(23)21-9-11-22(12-10-21)18(24)20(4)5/h6-8,13,16H,9-12H2,1-5H3
• InChIKey: AANGPKUXOZJLGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-[(dimethylamino)(3-methylphenyl)acetyl]-N,N-dimethyl-1-piperazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9461486
• LogD (pH = 7.4): 0.6465378
• Log P: 0.9462336
• 摩尔折射率: 95.8788 cm^3
• 极化性: 36.69659 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.31
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 3