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

• ChemBase编号: 688063
• 分子式: C17H18N2O5
• 平均质量: 330.33522
• 单一同位素质量: 330.12157169
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccccc2)ncoc1C
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ncoc1C)Oc1ccccc1
• InChI: InChI=1S/C17H18N2O5/c1-12-14(18-11-23-12)15(20)19-9-7-17(8-10-19,16(21)22)24-13-5-3-2-4-6-13/h2-6,11H,7-10H2,1H3,(H,21,22)
• InChIKey: OSAWNHQSWYNDJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7482104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59534687
• LogD (pH = 7.4): -2.1285212
• Log P: 1.156883
• 摩尔折射率: 84.5255 cm^3
• 极化性: 32.122467 Å^3
• 极化表面积: 92.87 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: 6
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.99
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 4