1-[2-({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one

• ChemBase编号: 512311
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)CCN1CCCCC1=O
• InChI: InChI=1S/C18H23FN4O/c1-21(11-12-22-9-3-2-5-18(22)24)14-15-13-16(19)6-7-17(15)23-10-4-8-20-23/h4,6-8,10,13H,2-3,5,9,11-12,14H2,1H3
• InChIKey: CJZSMRFBAPZAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one
• IUPAC传统名: 1-[2-({[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}(methyl)amino)ethyl]piperidin-2-one
• 别名: 1-{2-[[5-fluoro-2-(1H-pyrazol-1-yl)benzyl](methyl)amino]ethyl}piperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29855478
• LogD (pH = 7.4): 1.449443
• Log P: 2.0602734
• 摩尔折射率: 92.9654 cm^3
• 极化性: 35.633553 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6