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

• ChemBase编号: 776835
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: C(=O)(N1CCN(C(=O)N)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCN(CC1)C(=O)N)C
• InChI: InChI=1S/C16H24N4O2/c1-12-6-4-5-7-13(12)14(18(2)3)15(21)19-8-10-20(11-9-19)16(17)22/h4-7,14H,8-11H2,1-3H3,(H2,17,22)
• InChIKey: IMBWZFPFFIZIBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.735195
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4444867
• LogD (pH = 7.4): 0.17198077
• Log P: 0.49888146
• 摩尔折射率: 86.0854 cm^3
• 极化性: 33.017548 Å^3
• 极化表面积: 69.88 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: 1
• Log P: 0.28
• LOG S: -2.97
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3