5-methyl-1-(4-methylphenyl)-4-(1H-pyrrole-2-carbonyl)piperazin-2-one

• ChemBase编号: 780167
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2[nH]ccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C17H19N3O2/c1-12-5-7-14(8-6-12)20-10-13(2)19(11-16(20)21)17(22)15-4-3-9-18-15/h3-9,13,18H,10-11H2,1-2H3
• InChIKey: RINFPQSRLKGGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(4-methylphenyl)-4-(1H-pyrrole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 5-methyl-1-(4-methylphenyl)-4-(1H-pyrrole-2-carbonyl)piperazin-2-one
• 别名: 5-methyl-1-(4-methylphenyl)-4-(1H-pyrrol-2-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.629577
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8059462
• LogD (pH = 7.4): 1.805946
• Log P: 1.8059462
• 摩尔折射率: 84.5349 cm^3
• 极化性: 31.909035 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.28
• LOG S: -2.92
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2