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

• ChemBase编号: 426730
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: COc1ccc(cc1)c1oc(c(n1)CN1CCCCC1CCc1ccc(cc1)O)C
• InChI: InChI=1S/C25H30N2O3/c1-18-24(26-25(30-18)20-9-14-23(29-2)15-10-20)17-27-16-4-3-5-21(27)11-6-19-7-12-22(28)13-8-19/h7-10,12-15,21,28H,3-6,11,16-17H2,1-2H3
• InChIKey: PTJBICWULDIOBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.312641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0200918
• LogD (pH = 7.4): 3.7144606
• Log P: 4.8707395
• 摩尔折射率: 129.2641 cm^3
• 极化性: 46.522385 Å^3
• 极化表面积: 58.73 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: 5
• 质子供体: 1
• Log P: 4.98
• LOG S: -4.82
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6