(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol

• ChemBase编号: 851197
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-17-22(15-25-12-10-18(16-26)11-13-25)24-23(27-17)19-6-5-9-21(14-19)28-20-7-3-2-4-8-20/h2-9,14,18,26H,10-13,15-16H2,1H3
• InChIKey: XWENSLSNIHVHTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.229426
• LogD (pH = 7.4): 2.943517
• Log P: 3.441285
• 摩尔折射率: 119.8223 cm^3
• 极化性: 42.98889 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.42
• LOG S: -4.73
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6