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

• ChemBase编号: 426295
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1C(CCO)CCCC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1ccc(cc1OC)OC
• InChI: InChI=1S/C20H28N2O4/c1-14-18(13-22-10-5-4-6-15(22)9-11-23)21-20(26-14)17-8-7-16(24-2)12-19(17)25-3/h7-8,12,15,23H,4-6,9-11,13H2,1-3H3
• InChIKey: SLAASPZTPKPZIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924108
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40674514
• LogD (pH = 7.4): 1.3636187
• Log P: 2.1269858
• 摩尔折射率: 110.9355 cm^3
• 极化性: 39.53303 Å^3
• 极化表面积: 67.96 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.47
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5