2-[1-(2,2-dimethylpropyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 344290
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1(ncc(c1)CN1CC(N(CC(C)(C)C)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H32N4O/c1-21(2,3)17-24-11-10-23(16-20(24)9-12-26)14-18-13-22-25(15-18)19-7-5-4-6-8-19/h4-8,13,15,20,26H,9-12,14,16-17H2,1-3H3
• InChIKey: PMPNSZNOPWXXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-[(1-phenylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[(1-phenyl-1H-pyrazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21201733
• LogD (pH = 7.4): 1.4496884
• Log P: 2.8995094
• 摩尔折射率: 107.9827 cm^3
• 极化性: 42.477318 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 4.0
• LOG S: -2.21
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 7