1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

• ChemBase编号: 646095
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C1(C(=O)O)(Oc2cnc(cc2)C)CCN(Cc2onc(c2)CC)CC1
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)(Oc1ccc(nc1)C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-3-14-10-16(25-20-14)12-21-8-6-18(7-9-21,17(22)23)24-15-5-4-13(2)19-11-15/h4-5,10-11H,3,6-9,12H2,1-2H3,(H,22,23)
• InChIKey: JEYUPTOKSSPYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• IUPAC传统名: 1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid
• 别名: 1-[(3-ethylisoxazol-5-yl)methyl]-4-[(6-methylpyridin-3-yl)oxy]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0983078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5490539
• LogD (pH = 7.4): -1.5555756
• Log P: -1.4580292
• 摩尔折射率: 91.6818 cm^3
• 极化性: 35.296665 Å^3
• 极化表面积: 88.69 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -5.21
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6