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

• ChemBase编号: 394378
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1nccn1c1ccc(cc1)OC)CC1CCN(CC1)C
• InChI: InChI=1S/C27H36N4O2/c1-29-16-12-23(13-17-29)20-30(18-14-22-4-8-25(32-2)9-5-22)21-27-28-15-19-31(27)24-6-10-26(33-3)11-7-24/h4-11,15,19,23H,12-14,16-18,20-21H2,1-3H3
• InChIKey: DZBCYTGZYDWBJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9516206
• LogD (pH = 7.4): 1.2154461
• Log P: 3.9361722
• 摩尔折射率: 144.4392 cm^3
• 极化性: 52.735725 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.28
• LOG S: -2.37
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8