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

• ChemBase编号: 569863
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C22H26N4O3/c1-27-18-5-6-20(21(12-18)28-2)22-16(13-24-25-22)15-26-10-7-17(8-11-26)29-19-4-3-9-23-14-19/h3-6,9,12-14,17H,7-8,10-11,15H2,1-2H3,(H,24,25)
• InChIKey: CXVNAZUMLRKWLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1414596
• LogD (pH = 7.4): 1.6641537
• Log P: 2.3710985
• 摩尔折射率: 111.806 cm^3
• 极化性: 44.34213 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.53
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 5