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

• ChemBase编号: 610621
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CO)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OCC1CCN(CC1)Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H26N2O3/c1-15-20(13-24-11-9-16(14-25)10-12-24)23-22(27-15)19-7-8-21(26-2)18-6-4-3-5-17(18)19/h3-8,16,25H,9-14H2,1-2H3
• InChIKey: IIDLQSCYUDHDLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol
• 别名: (1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.467189
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42934483
• LogD (pH = 7.4): 2.1744058
• Log P: 2.7728033
• 摩尔折射率: 116.4949 cm^3
• 极化性: 42.70537 Å^3
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -3.92
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5