3-{[(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 550510
• 分子式: C23H24ClN3O4
• 平均质量: 441.90736
• 单一同位素质量: 441.14553394
• SMILES: c1(nc(c(o1)C)CN1CC(OCc2cnccc2)CCC1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)OCc1cccnc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H24ClN3O4/c1-15-20(26-23(31-15)18-8-21-22(9-19(18)24)30-14-29-21)12-27-7-3-5-17(11-27)28-13-16-4-2-6-25-10-16/h2,4,6,8-10,17H,3,5,7,11-14H2,1H3
• InChIKey: DRUYIXXZSAQABU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3511245
• LogD (pH = 7.4): 2.9958453
• Log P: 3.3150053
• 摩尔折射率: 126.3213 cm^3
• 极化性: 45.785873 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.29
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6