2-{4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 335797
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: C(=O)(N1CCN(CC(=O)NC(C)C)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)C(c1cccc(c1)C)N(C)C)C
• InChI: InChI=1S/C20H32N4O2/c1-15(2)21-18(25)14-23-9-11-24(12-10-23)20(26)19(22(4)5)17-8-6-7-16(3)13-17/h6-8,13,15,19H,9-12,14H2,1-5H3,(H,21,25)
• InChIKey: OTUFFPYKFWNSSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{4-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]piperazin-1-yl}-N-isopropylacetamide
• 别名: 2-{4-[(dimethylamino)(3-methylphenyl)acetyl]-1-piperazinyl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 15.239004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9737537
• LogD (pH = 7.4): 0.96707135
• Log P: 1.2736324
• 摩尔折射率: 105.1084 cm^3
• 极化性: 40.769615 Å^3
• 极化表面积: 55.89 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: 2.72
• LOG S: -4.15
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6