{[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine

• ChemBase编号: 348946
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCO2)cc1)CN(CC1CN(CCC1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc2c(c1)OCO2)Cc1ccccc1)CC1CCCN(C1)C
• InChI: InChI=1S/C26H32N4O2/c1-28-12-6-9-21(14-28)15-29(2)17-23-18-30(16-20-7-4-3-5-8-20)27-26(23)22-10-11-24-25(13-22)32-19-31-24/h3-5,7-8,10-11,13,18,21H,6,9,12,14-17,19H2,1-2H3
• InChIKey: BQKOWUJRGQHUQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine
• IUPAC传统名: {[3-(2H-1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl}(methyl)[(1-methylpiperidin-3-yl)methyl]amine
• 别名: 1-[3-(1,3-benzodioxol-5-yl)-1-benzyl-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-3-piperidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1603616
• LogD (pH = 7.4): 1.4953153
• Log P: 4.2522483
• 摩尔折射率: 138.8181 cm^3
• 极化性: 50.8356 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.55
• LOG S: -2.87
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 7