1-(4-carboxy-1,3-oxazol-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 531155
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(nc(co1)C(=O)O)N1CC(C(=O)O)(CCOc2ccccc2)CCC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1occ(n1)C(=O)O)CCOc1ccccc1
• InChI: InChI=1S/C18H20N2O6/c21-15(22)14-11-26-17(19-14)20-9-4-7-18(12-20,16(23)24)8-10-25-13-5-2-1-3-6-13/h1-3,5-6,11H,4,7-10,12H2,(H,21,22)(H,23,24)
• InChIKey: YEXFUNGHFUGIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-carboxy-1,3-oxazol-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-(4-carboxy-1,3-oxazol-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-(4-carboxy-1,3-oxazol-2-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.02425
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.74772954
• LogD (pH = 7.4): -2.7003467
• Log P: 2.8779383
• 摩尔折射率: 91.072 cm^3
• 极化性: 34.706028 Å^3
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.65
• LOG S: -2.84
• 极化表面积: 113.1 Å^2
• 可自由旋转的化学键: 7