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

• ChemBase编号: 853933
• 分子式: C24H36FN5
• 平均质量: 413.5745432
• 单一同位素质量: 413.2954744
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1cccc(c1)F)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H36FN5/c1-3-29(18-21-16-26-27-24(21)20-5-4-6-22(25)15-20)17-19-7-13-30(14-8-19)23-9-11-28(2)12-10-23/h4-6,15-16,19,23H,3,7-14,17-18H2,1-2H3,(H,26,27)
• InChIKey: QAHXAEMFJZMPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: ethyl({[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.416972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.212281
• LogD (pH = 7.4): -1.8450779
• Log P: 3.2656252
• 摩尔折射率: 123.7375 cm^3
• 极化性: 48.501686 Å^3
• 极化表面积: 38.4 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -1.94
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 6