4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one

• ChemBase编号: 386338
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(cc(c3)C)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C21H27N3O2/c1-15-10-16(2)12-18(11-15)24-9-8-22(14-19(24)25)20(26)17-6-7-23(13-17)21(3,4)5/h6-7,10-13H,8-9,14H2,1-5H3
• InChIKey: JYUVOUGDMQFWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1-tert-butylpyrrole-3-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
• 别名: 4-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-1-(3,5-dimethylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.291251
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2604272
• LogD (pH = 7.4): 3.2604272
• Log P: 3.2604272
• 摩尔折射率: 103.9821 cm^3
• 极化性: 39.112133 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: 2.3
• LOG S: -3.74
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3