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

• ChemBase编号: 334086
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(cc2)C)[nH]c2c(c1CC)cccc2
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C23H25N3O2/c1-4-18-19-7-5-6-8-20(19)24-22(18)23(28)25-14-21(27)26(13-16(25)3)17-11-9-15(2)10-12-17/h5-12,16,24H,4,13-14H2,1-3H3
• InChIKey: DKHJCZYNMKGBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 43.023598 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.331644
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.782814
• LogD (pH = 7.4): 3.7828138
• Log P: 3.7828143
• 摩尔折射率: 110.5048 cm^3

Provided by Chembridge

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.21