2-(dimethylamino)-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 653606
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(C(CNC(=O)C(c2cc(ccc2)C)N(C)C)(C)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(CNC(=O)C(c1cccc(c1)C)N(C)C)(C)C
• InChI: InChI=1S/C20H34N4O/c1-16-8-7-9-17(14-16)18(22(4)5)19(25)21-15-20(2,3)24-12-10-23(6)11-13-24/h7-9,14,18H,10-13,15H2,1-6H3,(H,21,25)
• InChIKey: CHAZNBHZZKEMJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[2-methyl-2-(4-methyl-1-piperazinyl)propyl]-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.834577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.381157
• LogD (pH = 7.4): 0.9177187
• Log P: 2.097653
• 摩尔折射率: 105.3169 cm^3
• 极化性: 41.108353 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.92
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6