methyl 4-{[4-fluoro-3-(2-methylpropanamido)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 384163
• 分子式: C17H23FN4O4
• 平均质量: 366.3873232
• 单一同位素质量: 366.17033346
• SMILES: C(=O)(N1CCN(C(=O)OC)CC1)Nc1cc(NC(=O)C(C)C)c(cc1)F
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)Nc1ccc(c(c1)NC(=O)C(C)C)F
• InChI: InChI=1S/C17H23FN4O4/c1-11(2)15(23)20-14-10-12(4-5-13(14)18)19-16(24)21-6-8-22(9-7-21)17(25)26-3/h4-5,10-11H,6-9H2,1-3H3,(H,19,24)(H,20,23)
• InChIKey: DEOGFZQHNDWKDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-fluoro-3-(2-methylpropanamido)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[4-fluoro-3-(2-methylpropanamido)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: methyl 4-({[4-fluoro-3-(isobutyrylamino)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.744908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.642002
• LogD (pH = 7.4): 1.6419836
• Log P: 1.6420022
• 摩尔折射率: 95.6168 cm^3
• 极化性: 35.099323 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.31
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4