N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

• ChemBase编号: 173286
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C1CN(CCN1Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C20H26N4O/c1-15-3-8-18(13-19(15)21)22-20(25)17-6-4-16(5-7-17)14-24-11-9-23(2)10-12-24/h3-8,13H,9-12,14,21H2,1-2H3,(H,22,25)
• InChIKey: FXJLDIHKTIMSKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(3-amino-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• 别名: N-(3-Amino-4-methyl-phenyl)-4-(4-methyl-piperazin-1-yl)-benzamide; N-(4-Methyl-3-aminophenyl)-4-(4-methylpiperazinomethyl)benzamide

登记号

• CAS号: 581076-63-3
• PubChem SID: 164229196
• PubChem CID: 11702833

理论计算性质

• Acid pKa: 13.085418
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16707349
• LogD (pH = 7.4): 1.6121863
• Log P: 2.5381424
• 摩尔折射率: 105.9259 cm^3
• 极化性: 39.22593 Å^3
• 极化表面积: 61.6 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: Chloroform
• 外观: Yellowish-Orange Solid