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

• ChemBase编号: 565631
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: n1c([nH]cc1C)CN(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(Cc1[nH]cc(n1)C)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C22H34N4/c1-4-25(17-22-23-15-19(3)24-22)16-20-9-12-26(13-10-20)14-11-21-8-6-5-7-18(21)2/h5-8,15,20H,4,9-14,16-17H2,1-3H3,(H,23,24)
• InChIKey: ALXTWGWXPAXCDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2821653
• LogD (pH = 7.4): 0.6656373
• Log P: 3.3714797
• 摩尔折射率: 110.9005 cm^3
• 极化性: 42.81312 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.48
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7