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

• ChemBase编号: 853519
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C23H28N4O/c1-17-5-6-20(12-18(17)2)23-21(14-25-26-23)15-27-10-7-22(8-11-27)28-16-19-4-3-9-24-13-19/h3-6,9,12-14,22H,7-8,10-11,15-16H2,1-2H3,(H,25,26)
• InChIKey: RGTGIFUQOXIWPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.508253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6156563
• LogD (pH = 7.4): 2.349536
• Log P: 3.7467318
• 摩尔折射率: 114.0659 cm^3
• 极化性: 44.727764 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: 3.11
• LOG S: -4.19
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6