1-(4-cyanopyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 744858
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: C1(Oc2c(ccc(c2)C)F)(C(=O)O)CCN(c2nccc(C#N)c2)CC1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)(Oc1cc(C)ccc1F)C(=O)O
• InChI: InChI=1S/C19H18FN3O3/c1-13-2-3-15(20)16(10-13)26-19(18(24)25)5-8-23(9-6-19)17-11-14(12-21)4-7-22-17/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,24,25)
• InChIKey: FVNIZVVHYQFGOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyanopyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-cyanopyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid
• 别名: 1-(4-cyanopyridin-2-yl)-4-(2-fluoro-5-methylphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2058578
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0188855
• LogD (pH = 7.4): -0.122670025
• Log P: 3.0463712
• 摩尔折射率: 93.731 cm^3
• 极化性: 34.995987 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: 2.52
• LOG S: -3.81
• 极化表面积: 86.45 Å^2
• 可自由旋转的化学键: 4