({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 770384
• 分子式: C22H35N5
• 平均质量: 369.5468
• 单一同位素质量: 369.28924615
• SMILES: n1c([nH]cc1C)CN(Cc1c(c(CN2CCN(CC2)CC)cc(c1)C)C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C22H35N5/c1-6-26-7-9-27(10-8-26)15-21-12-17(2)11-20(19(21)4)14-25(5)16-22-23-13-18(3)24-22/h11-13H,6-10,14-16H2,1-5H3,(H,23,24)
• InChIKey: QCFICSHQQPCLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-{3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.475391
• LogD (pH = 7.4): 1.4556351
• Log P: 2.8973494
• 摩尔折射率: 115.5104 cm^3
• 极化性: 44.326538 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.87
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 7