4-phenoxy-1-(pyridin-4-yl)piperidine-4-carboxylic acid

• ChemBase编号: 699224
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C1(C(=O)O)(CCN(c2ccncc2)CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ccncc1)Oc1ccccc1
• InChI: InChI=1S/C17H18N2O3/c20-16(21)17(22-15-4-2-1-3-5-15)8-12-19(13-9-17)14-6-10-18-11-7-14/h1-7,10-11H,8-9,12-13H2,(H,20,21)
• InChIKey: TWUWFGGPPJWDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenoxy-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-phenoxy-1-(pyridin-4-yl)piperidine-4-carboxylic acid
• 别名: 4-phenoxy-1-pyridin-4-ylpiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6063552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0107774
• LogD (pH = 7.4): 0.98709506
• Log P: 1.0076338
• 摩尔折射率: 82.4383 cm^3
• 极化性: 31.672626 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.94
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4