4-{2-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase编号: 850828
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: c1(C(=O)N2C(CCc3ccc(cc3)O)CCCC2)ncoc1C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1ncoc1C
• InChI: InChI=1S/C18H22N2O3/c1-13-17(19-12-23-13)18(22)20-11-3-2-4-15(20)8-5-14-6-9-16(21)10-7-14/h6-7,9-10,12,15,21H,2-5,8,11H2,1H3
• InChIKey: XWFUXFBIOYIALH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC传统名: 4-{2-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]ethyl}phenol
• 别名: 4-(2-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505603
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8627696
• LogD (pH = 7.4): 2.8594396
• Log P: 2.862812
• 摩尔折射率: 88.1786 cm^3
• 极化性: 33.28665 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.25
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4