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

• ChemBase编号: 317167
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H25FN4O2/c1-28-19-4-5-20(21(23)11-19)22-17(13-25-26-22)14-27-9-6-18(7-10-27)29-15-16-3-2-8-24-12-16/h2-5,8,11-13,18H,6-7,9-10,14-15H2,1H3,(H,25,26)
• InChIKey: CTKCBPVBIQOORB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.032370728
• LogD (pH = 7.4): 1.8596686
• Log P: 2.7049198
• 摩尔折射率: 110.6631 cm^3
• 极化性: 43.32222 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.73
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6