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

• ChemBase编号: 410522
• 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)CN1CC(CO)CCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OCC1CCCN(C1)Cc1nc(oc1C)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H26N2O3/c1-15-20(13-24-11-5-6-16(12-24)14-25)23-22(27-15)19-9-10-21(26-2)18-8-4-3-7-17(18)19/h3-4,7-10,16,25H,5-6,11-14H2,1-2H3
• InChIKey: BWZLCBIUPWXDEZ-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-3-yl)methanol
• IUPAC传统名: (1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol
• 别名: (1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.431445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3266646
• LogD (pH = 7.4): 2.0930412
• Log P: 2.81436
• 摩尔折射率: 116.3961 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: 3.54
• LOG S: -3.89
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5