ethyl[(1-methyl-1H-imidazol-2-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 655147
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: c1(n(ccn1)C)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(Cc1nccn1C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H34N4/c1-4-25(18-22-23-12-16-24(22)3)17-20-9-13-26(14-10-20)15-11-21-8-6-5-7-19(21)2/h5-8,12,16,20H,4,9-11,13-15,17-18H2,1-3H3
• InChIKey: LASUFDNLEWGYQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methyl-1H-imidazol-2-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: ethyl[(1-methylimidazol-2-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0937762
• LogD (pH = 7.4): 0.78047025
• Log P: 3.4637856
• 摩尔折射率: 111.2057 cm^3
• 极化性: 42.808052 Å^3
• 极化表面积: 24.3 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: 3.4
• LOG S: -2.91
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7