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

• ChemBase编号: 457385
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: N1(C(CN(Cc2cn(nc2)CC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C20H37N5O/c1-4-24-15-18(13-21-24)14-22-10-11-25(20(16-22)7-12-26)19-5-8-23(9-6-19)17(2)3/h13,15,17,19-20,26H,4-12,14,16H2,1-3H3
• InChIKey: BOWKRHQJLCOIAS-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-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(1-isopropyl-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): -4.532165
• LogD (pH = 7.4): -1.6715394
• Log P: 0.7762441
• 摩尔折射率: 119.7492 cm^3
• 极化性: 42.10349 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -0.29
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5