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

• ChemBase编号: 381838
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1ccc(c(c1)C)OC
• InChI: InChI=1S/C20H28N2O3/c1-14-12-16(7-8-19(14)24-3)20-21-18(15(2)25-20)13-22-10-5-4-6-17(22)9-11-23/h7-8,12,17,23H,4-6,9-11,13H2,1-3H3
• InChIKey: HUXPGTPXQYKVSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{[2-(4-methoxy-3-methylphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18391238
• LogD (pH = 7.4): 1.9578485
• Log P: 2.7980785
• 摩尔折射率: 109.5135 cm^3
• 极化性: 38.77411 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: 3.29
• LOG S: -3.34
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5