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

• ChemBase编号: 756170
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: N1(C(=O)c2[nH]c3c(c2)cccc3)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H21N3O2/c1-14-7-9-17(10-8-14)24-12-15(2)23(13-20(24)25)21(26)19-11-16-5-3-4-6-18(16)22-19/h3-11,15,22H,12-13H2,1-2H3
• InChIKey: BUIZTNZECYYQFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.30454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.824824
• LogD (pH = 7.4): 2.8248193
• Log P: 2.824824
• 摩尔折射率: 100.8626 cm^3
• 极化性: 39.41342 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: 1.67
• LOG S: -3.16
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2