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

• ChemBase编号: 419786
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)OCc1ncccc1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)OCc1ccccn1)c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN3O2/c1-16-21(25-22(28-16)19-7-2-3-8-20(19)23)14-26-12-9-18(10-13-26)27-15-17-6-4-5-11-24-17/h2-8,11,18H,9-10,12-15H2,1H3
• InChIKey: XAZQRZNYNDKWTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[2-(2-chlorophenyl)-5-methyl-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): 1.152532
• LogD (pH = 7.4): 2.8564718
• Log P: 3.3158407
• 摩尔折射率: 120.253 cm^3
• 极化性: 43.29894 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: 2.75
• LOG S: -4.52
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6