1-[(2,4-dimethylphenyl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 454734
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2c(cc(cc2)C)C)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C19H27N3/c1-4-16-11-20-21-19(16)18-6-5-9-22(13-18)12-17-8-7-14(2)10-15(17)3/h7-8,10-11,18H,4-6,9,12-13H2,1-3H3,(H,20,21)
• InChIKey: IMUZFWJHEOFWSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethylphenyl)methyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[(2,4-dimethylphenyl)methyl]-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-(2,4-dimethylbenzyl)-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.424809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9576177
• LogD (pH = 7.4): 2.1912951
• Log P: 4.358453
• 摩尔折射率: 94.654 cm^3
• 极化性: 35.661434 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: 4.29
• LOG S: -4.38
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3