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

• ChemBase编号: 525738
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCC(CC1)OCc1cnccc1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(c(o1)C)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H25N3O2S/c1-15-5-6-20(27-15)21-23-19(16(2)26-21)13-24-10-7-18(8-11-24)25-14-17-4-3-9-22-12-17/h3-6,9,12,18H,7-8,10-11,13-14H2,1-2H3
• InChIKey: JVDSQDNUCJDJAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.037475
• LogD (pH = 7.4): 2.7154493
• Log P: 3.053333
• 摩尔折射率: 117.9166 cm^3
• 极化性: 41.850094 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.08
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6