2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 610199
• 分子式: C18H33N5O
• 平均质量: 335.48752
• 单一同位素质量: 335.2685107
• SMILES: N1(C(CN(Cc2cn(nc2)CC)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H33N5O/c1-3-22-14-16(12-19-22)13-21-9-10-23(18(15-21)6-11-24)17-4-7-20(2)8-5-17/h12,14,17-18,24H,3-11,13,15H2,1-2H3
• InChIKey: UIUIFLUMSBKUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-(1-methylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(1-methyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0739803
• LogD (pH = 7.4): -2.032964
• Log P: 0.0028610984
• 摩尔折射率: 110.5818 cm^3
• 极化性: 38.41758 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 0.44
• LOG S: 0.35
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5