{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[(1-methylpiperidin-2-yl)methyl]amine

• ChemBase编号: 661131
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: n1(nc(c(c1)CNCC1N(C)CCCC1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCC1CCCCN1C)c1ccccc1F
• InChI: InChI=1S/C24H29FN4O/c1-28-14-6-5-7-20(28)16-26-15-19-17-29(23-9-4-3-8-22(23)25)27-24(19)18-10-12-21(30-2)13-11-18/h3-4,8-13,17,20,26H,5-7,14-16H2,1-2H3
• InChIKey: LCNLSJIAZRAHBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15534948
• LogD (pH = 7.4): 2.4188623
• Log P: 4.564297
• 摩尔折射率: 118.9428 cm^3
• 极化性: 47.61102 Å^3
• 极化表面积: 42.32 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: 5
• 质子供体: 1
• Log P: 5.11
• LOG S: -3.97
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6