[(1-benzylpiperidin-4-yl)methyl]({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 350342
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C26H34N4O2/c1-29(17-21-11-13-30(14-12-21)18-20-7-5-4-6-8-20)19-22-16-27-28-26(22)24-10-9-23(31-2)15-25(24)32-3/h4-10,15-16,21H,11-14,17-19H2,1-3H3,(H,27,28)
• InChIKey: FWPLKJREQZAYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpiperidin-4-yl)methyl]({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(1-benzylpiperidin-4-yl)methyl]({[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-(1-benzyl-4-piperidinyl)-N-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.310917
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5703816
• LogD (pH = 7.4): 0.06308201
• Log P: 4.14844
• 摩尔折射率: 130.8604 cm^3
• 极化性: 51.661583 Å^3
• 极化表面积: 53.62 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: 1
• Log P: 3.8
• LOG S: -2.73
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 7