4-(2,3-dimethyl-1H-indole-7-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 600345
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C23H25N3O2/c1-14-10-15(2)12-18(11-14)26-9-8-25(13-21(26)27)23(28)20-7-5-6-19-16(3)17(4)24-22(19)20/h5-7,10-12,24H,8-9,13H2,1-4H3
• InChIKey: RCGGBKGCODJUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2,3-dimethyl-1H-indole-7-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.284191
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.714652
• LogD (pH = 7.4): 3.714652
• Log P: 3.714652
• 摩尔折射率: 111.7984 cm^3
• 极化性: 42.861088 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: 2.93
• LOG S: -4.44
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2