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

• ChemBase编号: 463704
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1C(CCCO)CCCC1
• Canonical SMILES: OCCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1)OCC
• InChI: InChI=1S/C21H30N2O3/c1-3-25-19-11-9-17(10-12-19)21-22-20(16(2)26-21)15-23-13-5-4-7-18(23)8-6-14-24/h9-12,18,24H,3-8,13-15H2,1-2H3
• InChIKey: XEFLQLZIIYBDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• IUPAC传统名: 3-(1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)propan-1-ol
• 别名: 3-(1-{[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-piperidinyl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.972054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41721073
• LogD (pH = 7.4): 2.1872928
• Log P: 3.1588278
• 摩尔折射率: 113.8655 cm^3
• 极化性: 40.693653 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.63
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 6