2-{[(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 524151
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: n1c(oc(c1CN1CCC(CC1)OCc1ncccc1)C)c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C24H27N3O5/c1-16-20(13-27-9-6-19(7-10-27)29-14-18-5-3-4-8-25-18)26-24(32-16)17-11-21(28-2)23-22(12-17)30-15-31-23/h3-5,8,11-12,19H,6-7,9-10,13-15H2,1-2H3
• InChIKey: GQENLBGJUIKNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 2-{[(1-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 2-{[(1-{[2-(7-methoxy-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.013064628
• LogD (pH = 7.4): 1.7173114
• Log P: 2.1773584
• 摩尔折射率: 127.6783 cm^3
• 极化性: 46.412724 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.22
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 6