1-(3-fluoropyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

• ChemBase编号: 569398
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: C1(C(=O)O)(Oc2cc3c(nccc3)cc2)CCN(c2ncccc2F)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1ncccc1F)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H18FN3O3/c21-16-4-2-10-23-18(16)24-11-7-20(8-12-24,19(25)26)27-15-5-6-17-14(13-15)3-1-9-22-17/h1-6,9-10,13H,7-8,11-12H2,(H,25,26)
• InChIKey: ADRZNCIZTHSNDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoropyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-fluoropyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid
• 别名: 1-(3-fluoropyridin-2-yl)-4-(quinolin-6-yloxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4258938
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2647319
• LogD (pH = 7.4): -0.18316373
• Log P: 1.6182071
• 摩尔折射率: 96.8895 cm^3
• 极化性: 37.95069 Å^3
• 极化表面积: 75.55 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: 1
• Log P: 2.97
• LOG S: -4.02
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4