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

• ChemBase编号: 749889
• 分子式: C23H36N4
• 平均质量: 368.55874
• 单一同位素质量: 368.29399717
• SMILES: c1(n(ccn1)CC)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(Cc1nccn1CC)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H36N4/c1-4-25(19-23-24-13-17-27(23)5-2)18-21-10-14-26(15-11-21)16-12-22-9-7-6-8-20(22)3/h6-9,13,17,21H,4-5,10-12,14-16,18-19H2,1-3H3
• InChIKey: KNZGDKBPHRZDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-imidazol-2-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: ethyl[(1-ethylimidazol-2-yl)methyl]({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)amine
• 别名: N-[(1-ethyl-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): -1.737313
• LogD (pH = 7.4): 1.1409736
• Log P: 3.8205936
• 摩尔折射率: 115.9543 cm^3
• 极化性: 44.653973 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.92
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7