4-[2-(1H-imidazol-4-yl)acetyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 650444
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(C(=O)Cc2nc[nH]c2)C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)Cc1nc[nH]c1
• InChI: InChI=1S/C18H22N4O2/c1-13-4-3-5-15(8-13)11-21-6-7-22(14(2)18(21)24)17(23)9-16-10-19-12-20-16/h3-5,8,10,12,14H,6-7,9,11H2,1-2H3,(H,19,20)
• InChIKey: ALKNZTQQCCBPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1H-imidazol-4-yl)acetyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(1H-imidazol-4-yl)acetyl]-3-methyl-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(1H-imidazol-4-ylacetyl)-3-methyl-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.998715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5555016
• LogD (pH = 7.4): 1.2355219
• Log P: 1.2723106
• 摩尔折射率: 91.4429 cm^3
• 极化性: 34.923668 Å^3
• 极化表面积: 69.3 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: 2.89
• LOG S: -4.05
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4