4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 545925
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: n1c(cc(o1)CC1(CCN(Cc2ccc(n3nccc3)cc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C26H28N4O3/c1-32-23-5-2-4-21(16-23)25-17-24(33-28-25)18-26(31)10-14-29(15-11-26)19-20-6-8-22(9-7-20)30-13-3-12-27-30/h2-9,12-13,16-17,31H,10-11,14-15,18-19H2,1H3
• InChIKey: JQHVVYPGJJJERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-ol
• 别名: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-[4-(1H-pyrazol-1-yl)benzyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46461594
• LogD (pH = 7.4): 2.2361577
• Log P: 3.1866732
• 摩尔折射率: 128.6012 cm^3
• 极化性: 50.693653 Å^3
• 极化表面积: 76.55 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: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.6
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 6