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

• ChemBase编号: 420895
• 分子式: C23H34N4
• 平均质量: 366.54286
• 单一同位素质量: 366.27834711
• SMILES: c1(c(c(CN(Cc2ncccc2)C)cc(c1)C)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)CN(Cc1ccccn1)C
• InChI: InChI=1S/C23H34N4/c1-5-26-10-12-27(13-11-26)17-22-15-19(2)14-21(20(22)3)16-25(4)18-23-8-6-7-9-24-23/h6-9,14-15H,5,10-13,16-18H2,1-4H3
• InChIKey: GEUPWKOAKBIVGU-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)(pyridin-2-ylmethyl)amine
• IUPAC传统名: ({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-{3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}-N-methyl-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0691491
• LogD (pH = 7.4): 2.1247115
• Log P: 3.6750822
• 摩尔折射率: 115.958 cm^3
• 极化性: 44.88148 Å^3
• 极化表面积: 22.61 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: 0
• Log P: 2.51
• LOG S: -1.71
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7