2-[1-(2,2-dimethylpropyl)-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 328038
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: N1(C(CN(Cc2n[nH]cc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1n[nH]cc1
• InChI: InChI=1S/C15H28N4O/c1-15(2,3)12-19-8-7-18(11-14(19)5-9-20)10-13-4-6-16-17-13/h4,6,14,20H,5,7-12H2,1-3H3,(H,16,17)
• InChIKey: STIIZHREYPQGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-(1H-pyrazol-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-(2,2-dimethylpropyl)-4-(1H-pyrazol-3-ylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.182952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8448706
• LogD (pH = 7.4): -0.14771013
• Log P: 1.1993469
• 摩尔折射率: 82.7862 cm^3
• 极化性: 32.17597 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -0.43
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6