3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 616239
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(Oc2c(OC)cccc2)CC1)O
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H22N2O5/c1-23-15-4-2-3-5-16(15)24-13-8-10-20(11-9-13)18(22)7-6-14-12-17(21)19-25-14/h2-5,12-13H,6-11H2,1H3,(H,19,21)
• InChIKey: CZCXGLOSMWPERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one
• 别名: 5-{3-[4-(2-methoxyphenoxy)-1-piperidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.48477
• LogD (pH = 7.4): 0.27424824
• Log P: 1.6100435
• 摩尔折射率: 91.7975 cm^3
• 极化性: 34.977802 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.39
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6