[(1,2-dimethyl-1H-imidazol-5-yl)methyl]({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 531607
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: n1(c(ncc1CNCc1c(N2CCN(c3c(OC)cccc3)CC2)nccc1)C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNCc1cnc(n1C)C
• InChI: InChI=1S/C23H30N6O/c1-18-26-17-20(27(18)2)16-24-15-19-7-6-10-25-23(19)29-13-11-28(12-14-29)21-8-4-5-9-22(21)30-3/h4-10,17,24H,11-16H2,1-3H3
• InChIKey: DUCBHUXYPMPSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,2-dimethyl-1H-imidazol-5-yl)methyl]({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(2,3-dimethylimidazol-4-yl)methyl]({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: 1-(1,2-dimethyl-1H-imidazol-5-yl)-N-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.037848093
• LogD (pH = 7.4): 2.0014281
• Log P: 2.469737
• 摩尔折射率: 121.6853 cm^3
• 极化性: 45.597626 Å^3
• 极化表面积: 58.45 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -4.7
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 6