4-hydroxy-1-(2-phenoxybenzoyl)piperidine-4-carboxylic acid

• ChemBase编号: 683673
• 分子式: C19H19NO5
• 平均质量: 341.35786
• 单一同位素质量: 341.12632271
• SMILES: C(=O)(c1c(Oc2ccccc2)cccc1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)C(=O)c1ccccc1Oc1ccccc1
• InChI: InChI=1S/C19H19NO5/c21-17(20-12-10-19(24,11-13-20)18(22)23)15-8-4-5-9-16(15)25-14-6-2-1-3-7-14/h1-9,24H,10-13H2,(H,22,23)
• InChIKey: OOMJNUMJDJLNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(2-phenoxybenzoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(2-phenoxybenzoyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-(2-phenoxybenzoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1661034
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5133651
• LogD (pH = 7.4): -1.6555035
• Log P: 1.7957155
• 摩尔折射率: 91.0193 cm^3
• 极化性: 34.971943 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.57
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4