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

• ChemBase编号: 849342
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N2CCCCC2)C1
• Canonical SMILES: Cc1ccc(cc1c1n[nH]cc1CN1CC(C1)N1CCCCC1)C
• InChI: InChI=1S/C20H28N4/c1-15-6-7-16(2)19(10-15)20-17(11-21-22-20)12-23-13-18(14-23)24-8-4-3-5-9-24/h6-7,10-11,18H,3-5,8-9,12-14H2,1-2H3,(H,21,22)
• InChIKey: GMDLTBQNOBWDER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9906809
• LogD (pH = 7.4): 2.6880534
• Log P: 4.035998
• 摩尔折射率: 100.997 cm^3
• 极化性: 39.85461 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -2.93
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4