1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 522624
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCN(c2ncccc2C)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C21H25N5O/c1-17-4-3-9-23-21(17)25-14-12-24(13-15-25)16-20-22-10-11-26(20)18-5-7-19(27-2)8-6-18/h3-11H,12-16H2,1-2H3
• InChIKey: JSJYUCTVVBZAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8204794
• LogD (pH = 7.4): 3.1699011
• Log P: 3.2217486
• 摩尔折射率: 118.0857 cm^3
• 极化性: 41.5439 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.1
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5