1-(3,5-dimethylphenyl)-4-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetyl]piperazin-2-one

• ChemBase编号: 748772
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C25H29N3O2/c1-15-10-16(2)12-20(11-15)28-9-8-27(14-23(28)30)22(29)13-21-19(5)26-25-18(4)7-6-17(3)24(21)25/h6-7,10-12,26H,8-9,13-14H2,1-5H3
• InChIKey: DBZNVUAWPSWDQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29263
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2082386
• LogD (pH = 7.4): 4.2082386
• Log P: 4.2082386
• 摩尔折射率: 120.891 cm^3
• 极化性: 46.685886 Å^3
• 极化表面积: 56.41 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: 1
• Log P: 4.44
• LOG S: -5.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3