1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 601090
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c1(CC(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)Cc1c(C)noc1C
• InChI: InChI=1S/C19H22N2O5/c1-13-16(14(2)26-20-13)12-17(22)21-10-8-19(9-11-21,18(23)24)25-15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3,(H,23,24)
• InChIKey: IJBQWLBSHCCTKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(dimethyl-1,2-oxazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(3,5-dimethylisoxazol-4-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7198508
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47934213
• LogD (pH = 7.4): -1.9942179
• Log P: 1.3052222
• 摩尔折射率: 94.273 cm^3
• 极化性: 35.900707 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: 1.88
• LOG S: -3.42
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 5