[2-(4-methoxyphenyl)ethyl][(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 828555
• 分子式: C27H36N4O
• 平均质量: 432.60094
• 单一同位素质量: 432.28891179
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cn(nc1c1ccccc1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C27H36N4O/c1-29-16-13-23(14-17-29)19-31(18-15-22-9-11-26(32-3)12-10-22)21-25-20-30(2)28-27(25)24-7-5-4-6-8-24/h4-12,20,23H,13-19,21H2,1-3H3
• InChIKey: IQICYDBVAARZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-methoxyphenyl)ethyl][(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [2-(4-methoxyphenyl)ethyl][(1-methyl-3-phenylpyrazol-4-yl)methyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: 2-(4-methoxyphenyl)-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.049711
• LogD (pH = 7.4): 0.12834784
• Log P: 4.718448
• 摩尔折射率: 144.3682 cm^3
• 极化性: 52.70698 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: 4.41
• LOG S: -3.54
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8