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

• ChemBase编号: 609864
• 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)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C23H27N3O2/c1-16-14-20(4-5-22(16)27-3)23-25-21(17(2)28-23)15-26-12-8-19(9-13-26)18-6-10-24-11-7-18/h4-7,10-11,14,19H,8-9,12-13,15H2,1-3H3
• InChIKey: GQGHBPBHSFVQOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)pyridine
• 别名: 4-(1-{[2-(4-methoxy-3-methylphenyl)-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): 0.9889153
• LogD (pH = 7.4): 2.867376
• Log P: 3.5716043
• 摩尔折射率: 121.1723 cm^3
• 极化性: 43.098595 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: 3.59
• LOG S: -4.44
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4