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

• ChemBase编号: 577600
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c(C)c2c(n1C)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15-8-10-17(11-9-15)25-13-12-24(14-20(25)26)22(27)21-16(2)18-6-4-5-7-19(18)23(21)3/h4-11H,12-14H2,1-3H3
• InChIKey: UMDHJYZDNUDZSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293428
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1453464
• LogD (pH = 7.4): 3.1453464
• Log P: 3.1453466
• 摩尔折射率: 106.3817 cm^3
• 极化性: 41.09714 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 2.03
• LOG S: -3.57
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2