1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 552816
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(ncc(c1)CN1CCC(c2ncc(cc2)C)(CC1)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C22H26N4O2/c1-17-7-8-21(23-13-17)22(27)9-11-25(12-10-22)15-18-14-24-26(16-18)19-5-3-4-6-20(19)28-2/h3-8,13-14,16,27H,9-12,15H2,1-2H3
• InChIKey: KHXJRVXJQFAJNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29863694
• LogD (pH = 7.4): 2.0130167
• Log P: 2.4906905
• 摩尔折射率: 110.1644 cm^3
• 极化性: 42.85196 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.2
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5