1-(4-cyanopyridin-2-yl)-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 538827
• 分子式: C18H16FN3O3
• 平均质量: 341.3363432
• 单一同位素质量: 341.11756961
• SMILES: C1(C(=O)O)(Oc2c(F)cccc2)CCN(c2nccc(C#N)c2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)(Oc1ccccc1F)C(=O)O
• InChI: InChI=1S/C18H16FN3O3/c19-14-3-1-2-4-15(14)25-18(17(23)24)6-9-22(10-7-18)16-11-13(12-20)5-8-21-16/h1-5,8,11H,6-7,9-10H2,(H,23,24)
• InChIKey: ROQWKHVLBLAEHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1147559
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41158673
• LogD (pH = 7.4): -0.65120244
• Log P: 2.489149
• 摩尔折射率: 88.6898 cm^3
• 极化性: 33.2406 Å^3
• 极化表面积: 86.45 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: 2.06
• LOG S: -3.32
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 4