1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-[(2-methylphenyl)methyl]piperazine

• ChemBase编号: 854669
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: O=C(c1ccn(c1)C(C)(C)C)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H29N3O/c1-17-7-5-6-8-18(17)15-22-11-13-23(14-12-22)20(25)19-9-10-24(16-19)21(2,3)4/h5-10,16H,11-15H2,1-4H3
• InChIKey: QCMMILXHZGUERE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-[(2-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-(1-tert-butylpyrrole-3-carbonyl)-4-[(2-methylphenyl)methyl]piperazine
• 别名: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9902927
• LogD (pH = 7.4): 3.4925792
• Log P: 3.713772
• 摩尔折射率: 104.0948 cm^3
• 极化性: 39.531975 Å^3
• 极化表面积: 28.48 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: 2.57
• LOG S: -3.87
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4