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

• ChemBase编号: 446605
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(c(c2cc(c(c(c2)OC)OC)OC)n[nH]c1)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]cc1CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C24H30N4O4/c1-29-21-12-17(13-22(30-2)24(21)31-3)23-18(14-26-27-23)15-28-10-7-20(8-11-28)32-16-19-6-4-5-9-25-19/h4-6,9,12-14,20H,7-8,10-11,15-16H2,1-3H3,(H,26,27)
• InChIKey: JSGRNWZVZXNDRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443803
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5469272
• LogD (pH = 7.4): 1.2115048
• Log P: 2.3283472
• 摩尔折射率: 122.8509 cm^3
• 极化性: 48.707973 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.43
• LOG S: -3.51
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6