N-(5-acetamido-2-methylphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 665636
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(N1CCN(Cc2n(ccn2)C)CC1)Nc1cc(NC(=O)C)ccc1C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C19H26N6O2/c1-14-4-5-16(21-15(2)26)12-17(14)22-19(27)25-10-8-24(9-11-25)13-18-20-6-7-23(18)3/h4-7,12H,8-11,13H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: HTBBWPAVFWURCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-methylphenyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-methylphenyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-methylphenyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.249757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2188946
• LogD (pH = 7.4): 0.8046794
• Log P: 0.8258597
• 摩尔折射率: 107.1365 cm^3
• 极化性: 39.33312 Å^3
• 极化表面积: 82.5 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: 0.8
• LOG S: -2.58
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4