1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 787907
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-2-14-15(19-12-24-14)16(21)20-10-8-18(9-11-20,17(22)23)25-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,22,23)
• InChIKey: BQUUZOFGVUXWDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.688008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13098891
• LogD (pH = 7.4): -1.6308607
• Log P: 1.6794053
• 摩尔折射率: 89.0495 cm^3
• 极化性: 33.949245 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.55
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5