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

• ChemBase编号: 365973
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H25N3O2/c1-14-5-6-20-19(12-14)17(4)22(24-20)23(28)25-7-8-26(21(27)13-25)18-10-15(2)9-16(3)11-18/h5-6,9-12,24H,7-8,13H2,1-4H3
• InChIKey: JMCDVMRLCATAIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9485133
• LogD (pH = 7.4): 3.948513
• Log P: 3.9485133
• 摩尔折射率: 111.5674 cm^3
• 极化性: 42.865715 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: 2.56
• LOG S: -4.12
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2