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

• ChemBase编号: 626759
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(ncc(c1)CN1CCC(c2ncncc2C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C21H25N5O/c1-16-11-22-15-23-21(16)18-7-9-25(10-8-18)13-17-12-24-26(14-17)19-5-3-4-6-20(19)27-2/h3-6,11-12,14-15,18H,7-10,13H2,1-2H3
• InChIKey: SIQDBAATJFCUTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37529713
• LogD (pH = 7.4): 2.1384807
• Log P: 2.8337731
• 摩尔折射率: 107.5188 cm^3
• 极化性: 41.26962 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.0
• LOG S: -2.55
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5