4-phenoxy-1-[2-(pyridin-4-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 543919
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: C1(C(=O)O)(CCN(C(=O)Cc2ccncc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C19H20N2O4/c22-17(14-15-6-10-20-11-7-15)21-12-8-19(9-13-21,18(23)24)25-16-4-2-1-3-5-16/h1-7,10-11H,8-9,12-14H2,(H,23,24)
• InChIKey: QHMTZJPBQDMADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[2-(pyridin-4-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-[2-(pyridin-4-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(pyridin-4-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5002337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23615915
• LogD (pH = 7.4): -1.7712137
• Log P: 0.3270859
• 摩尔折射率: 90.9329 cm^3
• 极化性: 35.44018 Å^3
• 极化表面积: 79.73 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -1.75
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5