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

• ChemBase编号: 341289
• 分子式: C22H24ClN3O2
• 平均质量: 397.89786
• 单一同位素质量: 397.1557047
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H24ClN3O2/c1-16-21(25-22(28-16)18-6-2-7-19(23)11-18)14-26-10-4-8-20(13-26)27-15-17-5-3-9-24-12-17/h2-3,5-7,9,11-12,20H,4,8,10,13-15H2,1H3
• InChIKey: LTCMWJFACHABQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-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): 1.6694287
• LogD (pH = 7.4): 3.3398943
• Log P: 3.6917717
• 摩尔折射率: 120.5544 cm^3
• 极化性: 43.280014 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: 3.75
• LOG S: -4.51
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6