4-(5-methoxy-1H-indole-2-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 743041
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)c2[nH]c3c(c2)cc(cc3)OC)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O3/c1-14-5-4-6-17(9-14)25-12-15(2)24(13-21(25)26)22(27)20-11-16-10-18(28-3)7-8-19(16)23-20/h4-11,15,23H,12-13H2,1-3H3
• InChIKey: YESVKMZZOOVTOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methoxy-1H-indole-2-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(5-methoxy-1H-indole-2-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[(5-methoxy-1H-indol-2-yl)carbonyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.667153
• LogD (pH = 7.4): 2.6671505
• Log P: 2.667153
• 摩尔折射率: 107.3258 cm^3
• 极化性: 41.920525 Å^3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.62672

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.3
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 3