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

• ChemBase编号: 729392
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: c1(nc(c(o1)C)CN1C(CCO)CCCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OCCC1CCCCN1Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C23H28N2O3/c1-16-21(15-25-13-6-5-7-17(25)12-14-26)24-23(28-16)20-10-11-22(27-2)19-9-4-3-8-18(19)20/h3-4,8-11,17,26H,5-7,12-15H2,1-2H3
• InChIKey: ZPZGDAJNMUKMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{[2-(4-methoxy-1-naphthyl)-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): 0.5610329
• LogD (pH = 7.4): 2.333063
• Log P: 3.274134
• 摩尔折射率: 120.9225 cm^3
• 极化性: 44.55097 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: 3.96
• LOG S: -3.69
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5