2-{[(1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 789734
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC(C1)OCc1ccccn1)C
• InChI: InChI=1S/C23H28N4O/c1-17-8-9-18(2)22(12-17)23-19(13-25-26-23)14-27-11-5-7-21(15-27)28-16-20-6-3-4-10-24-20/h3-4,6,8-10,12-13,21H,5,7,11,14-16H2,1-2H3,(H,25,26)
• InChIKey: IDNXWKQSHHOUAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486629
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4576921
• LogD (pH = 7.4): 3.2231302
• Log P: 4.285607
• 摩尔折射率: 113.3229 cm^3
• 极化性: 44.72975 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 3.4
• LOG S: -2.54
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6