1-(3-hydroxy-2,2-dimethylpropyl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 641544
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: n1c(cc(o1)CC1(CCN(CC(CO)(C)C)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: OCC(CN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC)(C)C
• InChI: InChI=1S/C21H30N2O4/c1-20(2,15-24)14-23-9-7-21(25,8-10-23)13-18-12-19(22-27-18)16-5-4-6-17(11-16)26-3/h4-6,11-12,24-25H,7-10,13-15H2,1-3H3
• InChIKey: RKKIUJDCEOSRTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228813
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.214285
• LogD (pH = 7.4): 0.52323765
• Log P: 1.7179145
• 摩尔折射率: 105.5439 cm^3
• 极化性: 41.993557 Å^3
• 极化表面积: 78.96 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: 6
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.21
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 6