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

• ChemBase编号: 507581
• 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)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H24ClN3O2/c1-16-21(25-22(28-16)18-5-2-6-19(23)12-18)14-26-10-7-20(8-11-26)27-15-17-4-3-9-24-13-17/h2-6,9,12-13,20H,7-8,10-11,14-15H2,1H3
• InChIKey: BMFYEIFRCALDNO-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-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• Log P: 3.2343688
• 摩尔折射率: 120.7752 cm^3
• 极化性: 43.280018 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9814828
• LogD (pH = 7.4): 2.745007

Provided by Chembridge

• Log P: 3.0
• LOG S: -4.3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0