1-(5-acetylpyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 600279
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: C1(C(=O)O)(Oc2cc(F)ccc2)CCN(c2ncc(C(=O)C)cc2)CC1
• Canonical SMILES: Fc1cccc(c1)OC1(CCN(CC1)c1ccc(cn1)C(=O)C)C(=O)O
• InChI: InChI=1S/C19H19FN2O4/c1-13(23)14-5-6-17(21-12-14)22-9-7-19(8-10-22,18(24)25)26-16-4-2-3-15(20)11-16/h2-6,11-12H,7-10H2,1H3,(H,24,25)
• InChIKey: FPHVLRMXCXCPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetylpyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-acetylpyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
• 别名: 1-(5-acetylpyridin-2-yl)-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3483527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5491498
• LogD (pH = 7.4): -0.8026563
• Log P: 1.0426036
• 摩尔折射率: 93.371 cm^3
• 极化性: 35.14758 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: 2.53
• LOG S: -3.58
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 5