4-phenoxy-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxylic acid

• ChemBase编号: 335304
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C1(C(=O)O)(CCN(C(=O)CCc2ccncc2)CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)CCc1ccncc1
• InChI: InChI=1S/C20H22N2O4/c23-18(7-6-16-8-12-21-13-9-16)22-14-10-20(11-15-22,19(24)25)26-17-4-2-1-3-5-17/h1-5,8-9,12-13H,6-7,10-11,14-15H2,(H,24,25)
• InChIKey: SYXAMJWMSOCUDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-[3-(pyridin-4-yl)propanoyl]piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-(3-pyridin-4-ylpropanoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6000254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24946468
• LogD (pH = 7.4): -1.3001375
• Log P: 0.79687274
• 摩尔折射率: 95.5339 cm^3
• 极化性: 37.278027 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.29
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 6