4-[2-(1-methyl-1H-indol-3-yl)acetyl]-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 713099
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)CN(C(=O)Cc2cn(c3c2cccc3)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H23N3O2/c1-16-7-3-5-9-19(16)25-12-11-24(15-22(25)27)21(26)13-17-14-23(2)20-10-6-4-8-18(17)20/h3-10,14H,11-13,15H2,1-2H3
• InChIKey: VARBOJDYBMIZLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300913
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6920893
• LogD (pH = 7.4): 2.6920893
• Log P: 2.6920893
• 摩尔折射率: 105.5144 cm^3
• 极化性: 41.387844 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.4
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3