3-amino-1-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}urea

• ChemBase编号: 173134
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C1N(CCN(C1)c1ccc(cc1)OC)c1ccc(cc1)NC(=O)NN
• Canonical SMILES: NNC(=O)Nc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C18H23N5O2/c1-25-17-8-6-16(7-9-17)23-12-10-22(11-13-23)15-4-2-14(3-5-15)20-18(24)21-19/h2-9H,10-13,19H2,1H3,(H2,20,21,24)
• InChIKey: SJJKOFVYSSHYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}urea
• IUPAC传统名: 3-amino-1-{4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl}urea
• 别名: N-[4-[4-(4-Methoxyphenyl)-1-piperazinyl]phenyl]hydrazinecarboxamide; 4-{[4-(4-Methyloxy-phenyl)-piperazin-1-yl]-phenyl}-hydrazinecarboxamide

登记号

• CAS号: 74852-89-4
• PubChem SID: 164229044
• PubChem CID: 820816

理论计算性质

• Acid pKa: 14.130114
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2557232
• LogD (pH = 7.4): 2.2693708
• Log P: 2.2695472
• 摩尔折射率: 101.5222 cm^3
• 极化性: 36.95639 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO
• 外观: Purple Solid