3-[({1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 829303
• 分子式: C23H25N3O5
• 平均质量: 423.4617
• 单一同位素质量: 423.17942092
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)noc(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1onc(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C23H25N3O5/c1-28-21-8-2-3-9-22(21)30-16-19-12-20(25-31-19)23(27)26-11-5-7-18(14-26)29-15-17-6-4-10-24-13-17/h2-4,6,8-10,12-13,18H,5,7,11,14-16H2,1H3
• InChIKey: YPBWYTYACNMAHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[5-(2-methoxyphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-({[1-({5-[(2-methoxyphenoxy)methyl]-3-isoxazolyl}carbonyl)-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): 2.216007
• LogD (pH = 7.4): 2.27533
• Log P: 2.2761555
• 摩尔折射率: 114.1267 cm^3
• 极化性: 43.525608 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.77
• LOG S: -4.04
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7