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

• ChemBase编号: 571661
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(c2cnccc2)CCCC1
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C23H27N3O2/c1-16-13-18(9-10-22(16)27-3)23-25-20(17(2)28-23)15-26-12-5-4-8-21(26)19-7-6-11-24-14-19/h6-7,9-11,13-14,21H,4-5,8,12,15H2,1-3H3
• InChIKey: QXWKQSLUKJXAQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.966143
• LogD (pH = 7.4): 3.5939808
• Log P: 3.9350214
• 摩尔折射率: 120.8115 cm^3
• 极化性: 43.17502 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: 3.94
• LOG S: -3.92
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4