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

• ChemBase编号: 326035
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(nc(c(o1)C)CN1C(CCc2ccc(cc2)O)CCCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1oc(c(n1)CN1CCCCC1CCc1ccc(cc1)O)C
• InChI: InChI=1S/C25H30N2O3/c1-18-23(26-25(30-18)22-8-3-4-9-24(22)29-2)17-27-16-6-5-7-20(27)13-10-19-11-14-21(28)15-12-19/h3-4,8-9,11-12,14-15,20,28H,5-7,10,13,16-17H2,1-2H3
• InChIKey: QQZLRQRGPUDISG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.311263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0545402
• LogD (pH = 7.4): 3.7638593
• Log P: 4.8762617
• 摩尔折射率: 129.2641 cm^3
• 极化性: 46.529457 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: 4.42
• LOG S: -4.85
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6