1-(4-methylphenyl)-4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 451029
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C23H25N3O2/c1-14-5-9-18(10-6-14)26-12-11-25(13-19(26)27)23(28)22-17(4)20-15(2)7-8-16(3)21(20)24-22/h5-10,24H,11-13H2,1-4H3
• InChIKey: VMWPDWGJJJTPMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.935416
• 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: 42.865543 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