ethyl({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 710735
• 分子式: C24H36FN5
• 平均质量: 413.5745432
• 单一同位素质量: 413.2954744
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(Cc1cc(F)ccc1n1cccn1)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H36FN5/c1-3-28(19-21-17-22(25)5-6-24(21)30-12-4-11-26-30)18-20-7-15-29(16-8-20)23-9-13-27(2)14-10-23/h4-6,11-12,17,20,23H,3,7-10,13-16,18-19H2,1-2H3
• InChIKey: FHLLAKOGLPNNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: ethyl({[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.4124284
• LogD (pH = 7.4): -1.8999879
• Log P: 3.014184
• 摩尔折射率: 123.6476 cm^3
• 极化性: 47.80853 Å^3
• 极化表面积: 27.54 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: 0
• Log P: 3.21
• LOG S: -1.46
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6