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

• ChemBase编号: 481213
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CN(C(=O)CC(n2c(ncc2)C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CC(n1ccnc1C)C
• InChI: InChI=1S/C19H24N4O2/c1-14-4-6-17(7-5-14)23-11-10-21(13-19(23)25)18(24)12-15(2)22-9-8-20-16(22)3/h4-9,15H,10-13H2,1-3H3
• InChIKey: RNMDHXRAMYTWCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.305986
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.08260019
• LogD (pH = 7.4): 0.85783535
• Log P: 1.0917449
• 摩尔折射率: 95.7186 cm^3
• 极化性: 36.677063 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.22
• LOG S: -2.72
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4