2-(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethan-1-ol

• ChemBase编号: 857890
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CCO)c1cc(c(cc1C)OC)C
• Canonical SMILES: OCCC1CCN(CC1)Cc1nc(oc1C)c1cc(C)c(cc1C)OC
• InChI: InChI=1S/C21H30N2O3/c1-14-12-20(25-4)15(2)11-18(14)21-22-19(16(3)26-21)13-23-8-5-17(6-9-23)7-10-24/h11-12,17,24H,5-10,13H2,1-4H3
• InChIKey: LOGYPKLSUVQOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethanol
• 别名: 2-(1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 17.086569
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6875825
• LogD (pH = 7.4): 2.4541113
• Log P: 3.1767843
• 摩尔折射率: 114.8051 cm^3
• 极化性: 40.538784 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: 3.46
• LOG S: -3.76
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6