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

• ChemBase编号: 389055
• 分子式: C26H27N3O2
• 平均质量: 413.51148
• 单一同位素质量: 413.21032712
• SMILES: n1c(c(oc1c1cc2c(cc1)cccc2)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)OCc1cccnc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H27N3O2/c1-19-25(28-26(31-19)23-9-8-21-6-2-3-7-22(21)15-23)17-29-13-10-24(11-14-29)30-18-20-5-4-12-27-16-20/h2-9,12,15-16,24H,10-11,13-14,17-18H2,1H3
• InChIKey: CGOWRLHDNWZTEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3510998
• LogD (pH = 7.4): 3.119053
• Log P: 3.619801
• 摩尔折射率: 132.4206 cm^3
• 极化性: 48.983494 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 3.44
• LOG S: -4.82
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6