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

• ChemBase编号: 750776
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C20H28N4O/c1-17-5-3-6-19(15-17)16-22-11-13-24(14-12-22)20(25)7-4-9-23-10-8-21-18(23)2/h3,5-6,8,10,15H,4,7,9,11-14,16H2,1-2H3
• InChIKey: RAFKLDQZANZJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7493229
• LogD (pH = 7.4): 1.4867555
• Log P: 1.9305974
• 摩尔折射率: 101.2087 cm^3
• 极化性: 38.845734 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: 1.79
• LOG S: -3.21
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6