ethyl 4-{[2-methyl-3-(1H-pyrrol-1-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 491425
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)Nc1c(c(n2cccc2)ccc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1C)n1cccc1
• InChI: InChI=1S/C19H24N4O3/c1-3-26-19(25)23-13-11-22(12-14-23)18(24)20-16-7-6-8-17(15(16)2)21-9-4-5-10-21/h4-10H,3,11-14H2,1-2H3,(H,20,24)
• InChIKey: WDVLBJGFJVALQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[2-methyl-3-(1H-pyrrol-1-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[2-methyl-3-(pyrrol-1-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: ethyl 4-({[2-methyl-3-(1H-pyrrol-1-yl)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 13.42678
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8498158
• LogD (pH = 7.4): 2.8498154
• Log P: 2.8498158
• 摩尔折射率: 110.8782 cm^3
• 极化性: 38.3131 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.64
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4