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

• ChemBase编号: 459892
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1(c(CN(CC2CCN(CC2)C)CCc2ccc(cc2)OC)ccc1)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cccn1c1ccccn1)CC1CCN(CC1)C
• InChI: InChI=1S/C26H34N4O/c1-28-17-12-23(13-18-28)20-29(19-14-22-8-10-25(31-2)11-9-22)21-24-6-5-16-30(24)26-7-3-4-15-27-26/h3-11,15-16,23H,12-14,17-21H2,1-2H3
• InChIKey: LABUFTHEMQKXOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.242593
• LogD (pH = 7.4): 0.11167827
• Log P: 4.515817
• 摩尔折射率: 138.4871 cm^3
• 极化性: 49.552105 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.04
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8