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

• ChemBase编号: 631877
• 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)CN1CCC(CC1)OCc1cnccc1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)OCc1cccnc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H24ClN3O4/c1-15-20(26-23(31-15)18-9-21-22(10-19(18)24)30-14-29-21)12-27-7-4-17(5-8-27)28-13-16-3-2-6-25-11-16/h2-3,6,9-11,17H,4-5,7-8,12-14H2,1H3
• InChIKey: QYJUUELOVFSIJP-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-4-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-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-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): 0.66393745
• LogD (pH = 7.4): 2.4094532
• Log P: 2.8576024
• 摩尔折射率: 126.5421 cm^3
• 极化性: 45.785877 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: 2.39
• LOG S: -3.18
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 6