1-(2,2-dimethylpropyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 714355
• 分子式: C19H26FN3
• 平均质量: 315.4282432
• 单一同位素质量: 315.21107607
• SMILES: c1(c(C2CN(CC(C)(C)C)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H26FN3/c1-19(2,3)13-23-9-5-7-15(12-23)18-17(11-21-22-18)14-6-4-8-16(20)10-14/h4,6,8,10-11,15H,5,7,9,12-13H2,1-3H3,(H,21,22)
• InChIKey: DDLVEEQRESXMPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2,2-dimethylpropyl)-3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(2,2-dimethylpropyl)-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.291231
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.63501585
• LogD (pH = 7.4): 1.7620956
• Log P: 4.061378
• 摩尔折射率: 93.8117 cm^3
• 极化性: 36.88691 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.82
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4