3,3-dimethyl-4-[3-(2-methylphenyl)-3-phenylpropanoyl]piperazin-2-one

• ChemBase编号: 682706
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(C(=O)CC(c2c(C)cccc2)c2ccccc2)C(C(=O)NCC1)(C)C
• Canonical SMILES: Cc1ccccc1C(c1ccccc1)CC(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C22H26N2O2/c1-16-9-7-8-12-18(16)19(17-10-5-4-6-11-17)15-20(25)24-14-13-23-21(26)22(24,2)3/h4-12,19H,13-15H2,1-3H3,(H,23,26)
• InChIKey: AELHPUGOSCQYHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-[3-(2-methylphenyl)-3-phenylpropanoyl]piperazin-2-one
• IUPAC传统名: 3,3-dimethyl-4-[3-(2-methylphenyl)-3-phenylpropanoyl]piperazin-2-one
• 别名: 3,3-dimethyl-4-[3-(2-methylphenyl)-3-phenylpropanoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283969
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3549385
• LogD (pH = 7.4): 3.3549387
• Log P: 3.3549387
• 摩尔折射率: 103.3087 cm^3
• 极化性: 39.95243 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.13
• LOG S: -3.59
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4