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

• ChemBase编号: 448284
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cnc(nc2)CC)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCC(CC1)(O)Cc1onc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C23H28N4O3/c1-3-22-24-14-17(15-25-22)16-27-9-7-23(28,8-10-27)13-20-12-21(26-30-20)18-5-4-6-19(11-18)29-2/h4-6,11-12,14-15,28H,3,7-10,13,16H2,1-2H3
• InChIKey: FEIFNLJIHJOTCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.293373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.56155205
• LogD (pH = 7.4): 2.0544357
• Log P: 2.2678952
• 摩尔折射率: 116.1551 cm^3
• 极化性: 45.41653 Å^3
• 极化表面积: 84.51 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: 1.61
• LOG S: -4.39
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 5