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

• ChemBase编号: 431858
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)c1ccncc1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C26H27N3O2/c1-18-24(17-29-15-11-20(12-16-29)19-9-13-27-14-10-19)28-26(31-18)23-7-8-25(30-2)22-6-4-3-5-21(22)23/h3-10,13-14,20H,11-12,15-17H2,1-2H3
• InChIKey: RIFFFWLZPMIFPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3714151
• LogD (pH = 7.4): 3.2576022
• Log P: 4.04766
• 摩尔折射率: 132.5813 cm^3
• 极化性: 48.894722 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 4.27
• LOG S: -4.79
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4