4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 831936
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(C(=O)N2CC(N(c3c(OC)cccc3)CC2)(C)C)cn(cc1)C(C)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-21(2,3)24-12-11-17(15-24)20(26)23-13-14-25(22(4,5)16-23)18-9-7-8-10-19(18)27-6/h7-12,15H,13-14,16H2,1-6H3
• InChIKey: YLIKFMJHBJMTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-(1-tert-butylpyrrole-3-carbonyl)-1-(2-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-1-(2-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9062407
• LogD (pH = 7.4): 3.9064753
• Log P: 3.9064782
• 摩尔折射率: 110.4597 cm^3
• 极化性: 41.73005 Å^3
• 极化表面积: 37.71 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: 0
• Log P: 2.9
• LOG S: -4.37
• 极化表面积: 37.71 Å^2
• 可自由旋转的化学键: 4