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

• ChemBase编号: 372523
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCC(CC1)OCc1cccnc1)C
• InChI: InChI=1S/C24H29N3O3/c1-17-13-20(6-7-23(17)28-3)24-26-22(18(2)30-24)15-27-11-8-21(9-12-27)29-16-19-5-4-10-25-14-19/h4-7,10,13-14,21H,8-9,11-12,15-16H2,1-3H3
• InChIKey: WAXDOWKIOKEPBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70136786
• LogD (pH = 7.4): 2.47364
• Log P: 2.9860744
• 摩尔折射率: 127.4748 cm^3
• 极化性: 45.698193 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.05
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6