4-(1H-imidazol-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}butan-1-one

• ChemBase编号: 590297
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CCCn2cncc2)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1C)CCCn1cncc1
• InChI: InChI=1S/C19H26N4O/c1-17-5-2-3-6-18(17)15-21-11-13-23(14-12-21)19(24)7-4-9-22-10-8-20-16-22/h2-3,5-6,8,10,16H,4,7,9,11-15H2,1H3
• InChIKey: NINJMAKERNQPNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}butan-1-one
• 别名: 1-[4-(1H-imidazol-1-yl)butanoyl]-4-(2-methylbenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5538942
• LogD (pH = 7.4): 1.4708713
• Log P: 1.8075327
• 摩尔折射率: 96.768 cm^3
• 极化性: 37.08091 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6