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

• ChemBase编号: 780707
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: c1(cn(nc1)CC)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H34N4O/c1-2-23-15-18(12-20-23)13-21-9-10-22(19(16-21)8-11-24)14-17-6-4-3-5-7-17/h12,15,17,19,24H,2-11,13-14,16H2,1H3
• InChIKey: JQKGKGIHYFVIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(cyclohexylmethyl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(cyclohexylmethyl)-4-[(1-ethylpyrazol-4-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(cyclohexylmethyl)-4-[(1-ethyl-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): -1.2370951
• LogD (pH = 7.4): 0.1883298
• Log P: 2.0903382
• 摩尔折射率: 110.8757 cm^3
• 极化性: 38.73443 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: 3.29
• LOG S: -1.91
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6