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

• ChemBase编号: 827419
• 分子式: C22H35N5
• 平均质量: 369.5468
• 单一同位素质量: 369.28924615
• SMILES: c1(c(c(CN(CCn2cncc2)C)cc(c1)C)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)CN(CCn1cncc1)C
• InChI: InChI=1S/C22H35N5/c1-5-25-10-12-26(13-11-25)17-22-15-19(2)14-21(20(22)3)16-24(4)8-9-27-7-6-23-18-27/h6-7,14-15,18H,5,8-13,16-17H2,1-4H3
• InChIKey: JNLPULUSYDGRHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3145843
• LogD (pH = 7.4): 0.2795955
• Log P: 2.9937365
• 摩尔折射率: 115.965 cm^3
• 极化性: 44.32381 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.69
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 8