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

• ChemBase编号: 473372
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cn(nc2)CC)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C22H28N4O3/c1-3-26-16-17(14-23-26)15-25-9-7-22(27,8-10-25)13-20-12-21(24-29-20)18-5-4-6-19(11-18)28-2/h4-6,11-12,14,16,27H,3,7-10,13,15H2,1-2H3
• InChIKey: PRZFZIZBJFEMOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.5267603
• Log P: 1.8855227
• 摩尔折射率: 123.8915 cm^3
• 极化性: 44.009438 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
• Acid pKa: 14.293374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1139659

Provided by Chembridge

• Log P: 1.69
• LOG S: -4.34
• 极化表面积: 76.55 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1