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

• ChemBase编号: 415396
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)C(O)C)c1c(C)cccc1
• Canonical SMILES: CC(C1CCN(CC1)Cc1nc(oc1C)c1ccccc1C)O
• InChI: InChI=1S/C19H26N2O2/c1-13-6-4-5-7-17(13)19-20-18(15(3)23-19)12-21-10-8-16(9-11-21)14(2)22/h4-7,14,16,22H,8-12H2,1-3H3
• InChIKey: RPEPPMNQSJGCDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5847675
• LogD (pH = 7.4): 2.3177114
• Log P: 2.870994
• 摩尔折射率: 103.0415 cm^3
• 极化性: 36.26589 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.04
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4