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

• ChemBase编号: 351604
• 分子式: C26H34N4O
• 平均质量: 418.57436
• 单一同位素质量: 418.27326173
• SMILES: n1(nccc1)c1ccc(CN(CC2CCN(CC2)C)CCc2ccc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc(cc1)n1cccn1)CC1CCN(CC1)C
• InChI: InChI=1S/C26H34N4O/c1-28-17-12-24(13-18-28)21-29(19-14-22-6-10-26(31-2)11-7-22)20-23-4-8-25(9-5-23)30-16-3-15-27-30/h3-11,15-16,24H,12-14,17-21H2,1-2H3
• InChIKey: XILGLFCAJNDJLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.4307547
• LogD (pH = 7.4): -0.35118073
• Log P: 4.343331
• 摩尔折射率: 129.0623 cm^3
• 极化性: 50.23857 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: 4.55
• LOG S: -3.15
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8